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-09599b8a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-09599b8a/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-09599b8a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-09599b8a/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-09599b8a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-09599b8a/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-09599b8a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-09599b8a/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-09599b8a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-09599b8a/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-09599b8a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-09599b8a/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-09599b8a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-09599b8a/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-09599b8a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-09599b8a/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-09599b8a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-09599b8a/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-09599b8a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cap-09599b8a/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -378.404522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.404522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.315156 (E_RNA) where: Base-Base interactions energy: -255.361 where: short stacking energy: -119.414 Base-Backbone interact. energy: -1.077 local terms energy: -126.877698 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -316.262704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.262704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.113128 (E_RNA) where: Base-Base interactions energy: -208.755 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.460 local terms energy: -120.898612 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 13.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -261.771656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.771656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.923626 (E_RNA) where: Base-Base interactions energy: -166.673 where: short stacking energy: -90.878 Base-Backbone interact. energy: -1.018 local terms energy: -114.232355 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 20.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -346.757742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.757742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.068858 (E_RNA) where: Base-Base interactions energy: -231.102 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.704 local terms energy: -115.262513 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -258.288416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.288416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.317609 (E_RNA) where: Base-Base interactions energy: -170.999 where: short stacking energy: -73.271 Base-Backbone interact. energy: 0.113 local terms energy: -90.431039 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -314.238885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.238885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.762220 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -90.837 Base-Backbone interact. energy: 0.146 local terms energy: -93.603912 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -286.872446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.872446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.446599 (E_RNA) where: Base-Base interactions energy: -190.233 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.056 local terms energy: -101.157142 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -216.242638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.242638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.740202 (E_RNA) where: Base-Base interactions energy: -139.157 where: short stacking energy: -59.794 Base-Backbone interact. energy: -0.174 local terms energy: -83.409883 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -201.619280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.619280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.283615 (E_RNA) where: Base-Base interactions energy: -125.298 where: short stacking energy: -68.160 Base-Backbone interact. energy: 0.299 local terms energy: -87.284299 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 10.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -220.165027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.165027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.809542 (E_RNA) where: Base-Base interactions energy: -136.069 where: short stacking energy: -63.287 Base-Backbone interact. energy: 1.182 local terms energy: -95.922297 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 10.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -425.973255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.973255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.389504 (E_RNA) where: Base-Base interactions energy: -287.163 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.146 local terms energy: -143.079857 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -298.825657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.825657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.146435 (E_RNA) where: Base-Base interactions energy: -195.852 where: short stacking energy: -95.164 Base-Backbone interact. energy: 0.143 local terms energy: -113.437155 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -331.243767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.243767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.390884 (E_RNA) where: Base-Base interactions energy: -217.087 where: short stacking energy: -87.238 Base-Backbone interact. energy: 0.132 local terms energy: -118.435822 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -353.769595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.769595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.594654 (E_RNA) where: Base-Base interactions energy: -242.027 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.624 local terms energy: -118.943500 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -272.368959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.368959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.457485 (E_RNA) where: Base-Base interactions energy: -164.231 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.259 local terms energy: -111.967371 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -315.946550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.946550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.798696 (E_RNA) where: Base-Base interactions energy: -215.690 where: short stacking energy: -96.967 Base-Backbone interact. energy: -0.175 local terms energy: -102.933780 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -377.254745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.254745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.479448 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.914 local terms energy: -116.889029 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -309.840657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.840657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.603235 (E_RNA) where: Base-Base interactions energy: -205.711 where: short stacking energy: -102.320 Base-Backbone interact. energy: -1.234 local terms energy: -107.658991 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -277.720407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.720407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.505176 (E_RNA) where: Base-Base interactions energy: -176.919 where: short stacking energy: -64.637 Base-Backbone interact. energy: -0.091 local terms energy: -101.494488 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -270.338394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.338394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.003868 (E_RNA) where: Base-Base interactions energy: -175.183 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.336 local terms energy: -95.485610 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -426.174153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.174153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.593024 (E_RNA) where: Base-Base interactions energy: -287.313 where: short stacking energy: -125.539 Base-Backbone interact. energy: 0.418 local terms energy: -142.697759 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -309.966465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.966465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.719833 (E_RNA) where: Base-Base interactions energy: -194.986 where: short stacking energy: -101.240 Base-Backbone interact. energy: -1.716 local terms energy: -123.017545 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -385.178791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.178791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.854387 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.512 local terms energy: -129.710988 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -325.109958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.109958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.983027 (E_RNA) where: Base-Base interactions energy: -217.793 where: short stacking energy: -88.740 Base-Backbone interact. energy: -1.770 local terms energy: -107.420524 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -334.982577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.982577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.361279 (E_RNA) where: Base-Base interactions energy: -217.965 where: short stacking energy: -106.422 Base-Backbone interact. energy: -1.180 local terms energy: -117.215842 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -306.051905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.051905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.882342 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.262 local terms energy: -111.984776 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -321.302990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.302990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.933060 (E_RNA) where: Base-Base interactions energy: -217.985 where: short stacking energy: -91.236 Base-Backbone interact. energy: -1.393 local terms energy: -109.555167 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -426.736613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.736613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.200927 (E_RNA) where: Base-Base interactions energy: -286.680 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.008 local terms energy: -141.512586 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -322.067658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.067658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.749048 (E_RNA) where: Base-Base interactions energy: -216.428 where: short stacking energy: -94.794 Base-Backbone interact. energy: -0.288 local terms energy: -108.032447 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -383.334673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.671741 (E_RNA) where: Base-Base interactions energy: -268.388 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.282 local terms energy: -116.001207 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -296.414348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.414348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.058933 (E_RNA) where: Base-Base interactions energy: -194.247 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.503 local terms energy: -103.308595 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -348.555250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.555250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.224428 (E_RNA) where: Base-Base interactions energy: -232.098 where: short stacking energy: -101.682 Base-Backbone interact. energy: -0.571 local terms energy: -116.554901 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -353.365110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.365110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.617733 (E_RNA) where: Base-Base interactions energy: -224.706 where: short stacking energy: -106.715 Base-Backbone interact. energy: -0.390 local terms energy: -128.522249 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -348.428894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.428894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.856354 (E_RNA) where: Base-Base interactions energy: -230.046 where: short stacking energy: -102.456 Base-Backbone interact. energy: 1.318 local terms energy: -120.127465 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -443.679252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.679252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.921769 (E_RNA) where: Base-Base interactions energy: -308.848 where: short stacking energy: -139.680 Base-Backbone interact. energy: -0.101 local terms energy: -138.973164 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -444.866366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.866366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.201803 (E_RNA) where: Base-Base interactions energy: -307.719 where: short stacking energy: -142.642 Base-Backbone interact. energy: 0.448 local terms energy: -139.930677 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -416.657730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.657730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.758689 (E_RNA) where: Base-Base interactions energy: -286.713 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.007 local terms energy: -130.039032 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -299.420617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.420617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.401975 (E_RNA) where: Base-Base interactions energy: -191.325 where: short stacking energy: -65.615 Base-Backbone interact. energy: 0.183 local terms energy: -117.260226 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -331.200921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.200921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.182538 (E_RNA) where: Base-Base interactions energy: -229.256 where: short stacking energy: -95.916 Base-Backbone interact. energy: 3.369 local terms energy: -108.295700 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -368.197943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.197943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.343209 (E_RNA) where: Base-Base interactions energy: -247.595 where: short stacking energy: -113.888 Base-Backbone interact. energy: 0.187 local terms energy: -120.934560 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -322.308884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.308884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.121277 (E_RNA) where: Base-Base interactions energy: -225.719 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.945 local terms energy: -98.457181 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -361.855075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.855075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.176811 (E_RNA) where: Base-Base interactions energy: -255.727 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.009 local terms energy: -107.440488 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -354.138782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.138782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.490285 (E_RNA) where: Base-Base interactions energy: -238.733 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.332 local terms energy: -115.425793 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -441.536218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.536218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.367833 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -129.463 Base-Backbone interact. energy: -0.876 local terms energy: -144.510117 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -449.375100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.375100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.035795 (E_RNA) where: Base-Base interactions energy: -294.622 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.294 local terms energy: -155.120707 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -434.265577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.265577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.496787 (E_RNA) where: Base-Base interactions energy: -288.297 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.645 local terms energy: -145.554200 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -298.824662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.824662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.136327 (E_RNA) where: Base-Base interactions energy: -212.632 where: short stacking energy: -84.696 Base-Backbone interact. energy: -0.320 local terms energy: -92.184167 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -384.227421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.227421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.737201 (E_RNA) where: Base-Base interactions energy: -280.493 where: short stacking energy: -105.485 Base-Backbone interact. energy: -1.209 local terms energy: -103.034904 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -340.181087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.684741 (E_RNA) where: Base-Base interactions energy: -235.513 where: short stacking energy: -92.696 Base-Backbone interact. energy: -0.261 local terms energy: -109.910466 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -364.509962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.509962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.659913 (E_RNA) where: Base-Base interactions energy: -242.706 where: short stacking energy: -99.567 Base-Backbone interact. energy: -1.075 local terms energy: -120.879221 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -297.471838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.471838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.784692 (E_RNA) where: Base-Base interactions energy: -206.814 where: short stacking energy: -84.762 Base-Backbone interact. energy: -0.800 local terms energy: -93.170740 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -369.405151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.405151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.494146 (E_RNA) where: Base-Base interactions energy: -264.439 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.111 local terms energy: -105.944614 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -455.803389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.803389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.947552 (E_RNA) where: Base-Base interactions energy: -301.329 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.006 local terms energy: -154.613315 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -427.228760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.228760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.515707 (E_RNA) where: Base-Base interactions energy: -289.979 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.625 local terms energy: -141.911820 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -449.121497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.121497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.178511 (E_RNA) where: Base-Base interactions energy: -291.769 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.239 local terms energy: -157.170851 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -431.704388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.704388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.994617 (E_RNA) where: Base-Base interactions energy: -302.852 where: short stacking energy: -130.558 Base-Backbone interact. energy: -0.065 local terms energy: -129.077066 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -391.391153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.391153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.645432 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.347 local terms energy: -131.361283 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -328.709646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.709646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.333166 (E_RNA) where: Base-Base interactions energy: -210.419 where: short stacking energy: -97.221 Base-Backbone interact. energy: -0.252 local terms energy: -121.661555 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -377.475457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.475457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.335428 (E_RNA) where: Base-Base interactions energy: -262.370 where: short stacking energy: -110.996 Base-Backbone interact. energy: -0.702 local terms energy: -116.263734 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -366.228293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.228293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.773492 (E_RNA) where: Base-Base interactions energy: -244.021 where: short stacking energy: -119.143 Base-Backbone interact. energy: -0.074 local terms energy: -124.679029 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -362.353520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.353520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.085802 (E_RNA) where: Base-Base interactions energy: -226.394 where: short stacking energy: -109.761 Base-Backbone interact. energy: 0.611 local terms energy: -137.302652 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -290.456076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.456076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.595822 (E_RNA) where: Base-Base interactions energy: -181.713 where: short stacking energy: -85.446 Base-Backbone interact. energy: -0.275 local terms energy: -110.608002 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -456.783493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.783493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.807927 (E_RNA) where: Base-Base interactions energy: -311.083 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.056 local terms energy: -145.669300 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -467.722033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.722033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.970441 (E_RNA) where: Base-Base interactions energy: -311.273 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.041 local terms energy: -156.657059 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -434.824693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.824693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.011303 (E_RNA) where: Base-Base interactions energy: -301.234 where: short stacking energy: -124.681 Base-Backbone interact. energy: -0.891 local terms energy: -138.886354 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -439.609619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.609619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.722477 (E_RNA) where: Base-Base interactions energy: -303.526 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.079 local terms energy: -136.117441 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -422.222685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.222685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.530911 (E_RNA) where: Base-Base interactions energy: -288.711 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.167 local terms energy: -133.652791 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -432.589777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.589777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.434329 (E_RNA) where: Base-Base interactions energy: -292.974 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.047 local terms energy: -140.413491 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -325.122881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.122881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.225832 (E_RNA) where: Base-Base interactions energy: -225.665 where: short stacking energy: -101.423 Base-Backbone interact. energy: -1.155 local terms energy: -102.405385 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -373.361090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.361090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.903596 (E_RNA) where: Base-Base interactions energy: -251.444 where: short stacking energy: -120.740 Base-Backbone interact. energy: -0.425 local terms energy: -122.035152 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -357.549748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.549748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.123696 (E_RNA) where: Base-Base interactions energy: -246.122 where: short stacking energy: -118.308 Base-Backbone interact. energy: 0.516 local terms energy: -114.517224 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -290.325192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.325192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.369555 (E_RNA) where: Base-Base interactions energy: -188.162 where: short stacking energy: -86.838 Base-Backbone interact. energy: -0.886 local terms energy: -106.321521 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -464.902128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.902128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.516530 (E_RNA) where: Base-Base interactions energy: -317.857 where: short stacking energy: -151.656 Base-Backbone interact. energy: 0.045 local terms energy: -148.704174 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -453.158287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.158287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.783808 (E_RNA) where: Base-Base interactions energy: -299.464 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.392 local terms energy: -153.928014 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -460.941464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.941464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.091126 (E_RNA) where: Base-Base interactions energy: -309.600 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.309 local terms energy: -151.182970 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -422.529494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.529494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.734224 (E_RNA) where: Base-Base interactions energy: -301.770 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.113 local terms energy: -126.851647 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -427.380631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.380631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.657526 (E_RNA) where: Base-Base interactions energy: -305.364 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.228 local terms energy: -122.065837 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -410.128704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.128704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.208984 (E_RNA) where: Base-Base interactions energy: -279.186 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.433 local terms energy: -130.589802 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -371.161814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.161814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.251536 (E_RNA) where: Base-Base interactions energy: -250.075 where: short stacking energy: -123.413 Base-Backbone interact. energy: 0.771 local terms energy: -121.947625 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -31.361 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: 10 Temperature: 1.250000 Total energy: -302.697111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.697111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.062956 (E_RNA) where: Base-Base interactions energy: -211.398 where: short stacking energy: -95.474 Base-Backbone interact. energy: 2.424 local terms energy: -96.089298 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -356.730795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.730795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.937189 (E_RNA) where: Base-Base interactions energy: -233.332 where: short stacking energy: -108.496 Base-Backbone interact. energy: -0.465 local terms energy: -123.139614 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -272.334950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.334950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.525984 (E_RNA) where: Base-Base interactions energy: -189.421 where: short stacking energy: -78.227 Base-Backbone interact. energy: 0.194 local terms energy: -93.299005 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -473.410384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.410384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.480758 (E_RNA) where: Base-Base interactions energy: -327.533 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.074 local terms energy: -146.874236 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -469.508775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.508775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.840739 (E_RNA) where: Base-Base interactions energy: -321.155 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.369 local terms energy: -148.316856 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -455.386828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.386828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.589141 (E_RNA) where: Base-Base interactions energy: -304.015 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.828 local terms energy: -150.746287 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -442.929306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.929306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.107897 (E_RNA) where: Base-Base interactions energy: -303.547 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.618 local terms energy: -138.942039 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -414.014341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.014341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226977 (E_RNA) where: Base-Base interactions energy: -283.271 where: short stacking energy: -128.794 Base-Backbone interact. energy: -0.286 local terms energy: -135.669782 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -403.660611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.660611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.162222 (E_RNA) where: Base-Base interactions energy: -261.476 where: short stacking energy: -130.338 Base-Backbone interact. energy: -0.293 local terms energy: -142.393129 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -372.187460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.187460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.554784 (E_RNA) where: Base-Base interactions energy: -257.326 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.110 local terms energy: -115.118578 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -376.336936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.336936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.691617 (E_RNA) where: Base-Base interactions energy: -254.021 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.096 local terms energy: -123.574965 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -334.970963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.970963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.381945 (E_RNA) where: Base-Base interactions energy: -229.302 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.383 local terms energy: -107.696788 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -267.594742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.594742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.261951 (E_RNA) where: Base-Base interactions energy: -174.581 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.295 local terms energy: -96.385326 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -467.311328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.311328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.451320 (E_RNA) where: Base-Base interactions energy: -321.676 where: short stacking energy: -140.248 Base-Backbone interact. energy: -0.617 local terms energy: -145.158614 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -40.914 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: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -454.982192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.982192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.363562 (E_RNA) where: Base-Base interactions energy: -311.035 where: short stacking energy: -137.945 Base-Backbone interact. energy: -0.022 local terms energy: -144.306086 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -40.619 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -447.334173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.334173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.811728 (E_RNA) where: Base-Base interactions energy: -310.413 where: short stacking energy: -136.415 Base-Backbone interact. energy: -0.586 local terms energy: -136.813421 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -454.237513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.237513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.307154 (E_RNA) where: Base-Base interactions energy: -302.652 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.517 local terms energy: -151.138634 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -44.397 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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -395.248129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.248129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.650180 (E_RNA) where: Base-Base interactions energy: -268.401 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.153 local terms energy: -127.096022 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -396.254553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.254553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.416823 (E_RNA) where: Base-Base interactions energy: -270.552 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.800 local terms energy: -131.065131 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 6.162 (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: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -411.010680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.010680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.793858 (E_RNA) where: Base-Base interactions energy: -283.093 where: short stacking energy: -120.767 Base-Backbone interact. energy: -0.155 local terms energy: -128.545771 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -365.010260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.010260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.386073 (E_RNA) where: Base-Base interactions energy: -234.785 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.916 local terms energy: -129.684776 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -364.044745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.044745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.468799 (E_RNA) where: Base-Base interactions energy: -251.370 where: short stacking energy: -121.392 Base-Backbone interact. energy: -0.158 local terms energy: -112.940896 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -32.775 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: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -324.698230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.698230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.358480 (E_RNA) where: Base-Base interactions energy: -218.050 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.898 local terms energy: -107.410913 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -474.759246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.759246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.955705 (E_RNA) where: Base-Base interactions energy: -323.376 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.784 local terms energy: -150.796180 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -448.922581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.922581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.034928 (E_RNA) where: Base-Base interactions energy: -300.757 where: short stacking energy: -127.818 Base-Backbone interact. energy: -0.092 local terms energy: -148.185644 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -466.036435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.036435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.084770 (E_RNA) where: Base-Base interactions energy: -315.975 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.794 local terms energy: -149.315498 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -44.413 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: 13 Temperature: 1.050000 Total energy: -446.049749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.049749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.409222 (E_RNA) where: Base-Base interactions energy: -304.577 where: short stacking energy: -142.421 Base-Backbone interact. energy: -1.062 local terms energy: -140.770217 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -405.869122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.869122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.465153 (E_RNA) where: Base-Base interactions energy: -266.477 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.406 local terms energy: -139.581527 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -403.758752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.758752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.812208 (E_RNA) where: Base-Base interactions energy: -279.720 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.227 local terms energy: -127.865017 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 4.053 (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: 13 Temperature: 1.200000 Total energy: -389.846336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.846336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.517379 (E_RNA) where: Base-Base interactions energy: -263.766 where: short stacking energy: -106.653 Base-Backbone interact. energy: -1.127 local terms energy: -125.625075 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -360.652115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.652115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.376065 (E_RNA) where: Base-Base interactions energy: -247.428 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.212 local terms energy: -114.736124 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -34.290 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: 13 Temperature: 1.300000 Total energy: -363.769047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.769047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.152685 (E_RNA) where: Base-Base interactions energy: -245.032 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.638 local terms energy: -119.482250 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -325.110855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.110855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.282925 (E_RNA) where: Base-Base interactions energy: -226.962 where: short stacking energy: -91.403 Base-Backbone interact. energy: -0.339 local terms energy: -99.981792 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -460.284331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.284331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.561820 (E_RNA) where: Base-Base interactions energy: -312.928 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.022 local terms energy: -147.611715 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -44.923 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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -463.825928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.825928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.963132 (E_RNA) where: Base-Base interactions energy: -315.946 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.069 local terms energy: -147.947600 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -45.551 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: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -457.964997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.964997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.128398 (E_RNA) where: Base-Base interactions energy: -309.846 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.498 local terms energy: -147.784340 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -46.482 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -449.583109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.583109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.875260 (E_RNA) where: Base-Base interactions energy: -305.632 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.002 local terms energy: -144.241276 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -424.335264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.335264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.492050 (E_RNA) where: Base-Base interactions energy: -293.296 where: short stacking energy: -128.559 Base-Backbone interact. energy: -0.381 local terms energy: -130.814763 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -416.281796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.281796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.365118 (E_RNA) where: Base-Base interactions energy: -286.323 where: short stacking energy: -134.382 Base-Backbone interact. energy: -0.239 local terms energy: -133.802504 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -388.715339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.715339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.966952 (E_RNA) where: Base-Base interactions energy: -265.990 where: short stacking energy: -124.753 Base-Backbone interact. energy: -0.017 local terms energy: -122.960528 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -34.658 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: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -375.382560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.382560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.742243 (E_RNA) where: Base-Base interactions energy: -245.572 where: short stacking energy: -114.994 Base-Backbone interact. energy: -0.213 local terms energy: -129.956816 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -33.531 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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -367.081538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.081538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.463126 (E_RNA) where: Base-Base interactions energy: -244.651 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.714 local terms energy: -122.098363 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -33.743 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: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -281.751635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.751635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.623127 (E_RNA) where: Base-Base interactions energy: -189.609 where: short stacking energy: -85.636 Base-Backbone interact. energy: -0.376 local terms energy: -93.637989 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -17.617 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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -462.427923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.427923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.552869 (E_RNA) where: Base-Base interactions energy: -313.814 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.366 local terms energy: -148.373101 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -462.512500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.512500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.108541 (E_RNA) where: Base-Base interactions energy: -312.438 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.710 local terms energy: -149.960718 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -44.526 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: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -457.963782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.963782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.963782 (E_RNA) where: Base-Base interactions energy: -311.112 where: short stacking energy: -137.585 Base-Backbone interact. energy: -0.441 local terms energy: -146.411221 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -441.055379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.055379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.264917 (E_RNA) where: Base-Base interactions energy: -307.569 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.005 local terms energy: -133.690620 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -398.264299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.264299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.473395 (E_RNA) where: Base-Base interactions energy: -265.114 where: short stacking energy: -127.827 Base-Backbone interact. energy: 0.698 local terms energy: -134.057304 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -388.854120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.854120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.542373 (E_RNA) where: Base-Base interactions energy: -254.319 where: short stacking energy: -116.536 Base-Backbone interact. energy: 0.659 local terms energy: -135.882623 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -386.112178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.112178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.587280 (E_RNA) where: Base-Base interactions energy: -268.702 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.768 local terms energy: -121.117643 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -352.733966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.733966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.884247 (E_RNA) where: Base-Base interactions energy: -231.335 where: short stacking energy: -109.206 Base-Backbone interact. energy: -0.027 local terms energy: -121.522714 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -35.124 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: 15 Temperature: 1.300000 Total energy: -363.097369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.097369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.137838 (E_RNA) where: Base-Base interactions energy: -248.875 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.415 local terms energy: -113.847051 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -298.629182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.629182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.462042 (E_RNA) where: Base-Base interactions energy: -205.857 where: short stacking energy: -80.800 Base-Backbone interact. energy: -0.347 local terms energy: -94.258103 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -461.964163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.964163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.929409 (E_RNA) where: Base-Base interactions energy: -313.188 where: short stacking energy: -148.813 Base-Backbone interact. energy: -0.870 local terms energy: -149.871690 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -464.075164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.075164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.152066 (E_RNA) where: Base-Base interactions energy: -310.488 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.380 local terms energy: -153.283802 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -43.952 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: 16 Temperature: 1.000000 Total energy: -451.497936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.497936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.643530 (E_RNA) where: Base-Base interactions energy: -314.825 where: short stacking energy: -142.682 Base-Backbone interact. energy: -0.191 local terms energy: -136.627648 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -38.762 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: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -444.990721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.990721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.160065 (E_RNA) where: Base-Base interactions energy: -297.181 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.005 local terms energy: -147.974862 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -384.503751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.503751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.749333 (E_RNA) where: Base-Base interactions energy: -270.620 where: short stacking energy: -115.677 Base-Backbone interact. energy: 1.154 local terms energy: -115.283489 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -394.962203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.962203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.274697 (E_RNA) where: Base-Base interactions energy: -269.547 where: short stacking energy: -125.056 Base-Backbone interact. energy: 0.274 local terms energy: -126.001648 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -374.084888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.084888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.357770 (E_RNA) where: Base-Base interactions energy: -255.014 where: short stacking energy: -116.474 Base-Backbone interact. energy: -0.552 local terms energy: -118.791300 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -382.146426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.146426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.861591 (E_RNA) where: Base-Base interactions energy: -251.737 where: short stacking energy: -105.933 Base-Backbone interact. energy: -0.385 local terms energy: -134.739674 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -353.544606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.544606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.570402 (E_RNA) where: Base-Base interactions energy: -235.691 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.009 local terms energy: -118.870446 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -31.081 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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -347.873339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.873339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.538157 (E_RNA) where: Base-Base interactions energy: -231.565 where: short stacking energy: -108.548 Base-Backbone interact. energy: -0.743 local terms energy: -117.229794 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -26.320 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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -467.843635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.843635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.190462 (E_RNA) where: Base-Base interactions energy: -314.016 where: short stacking energy: -150.909 Base-Backbone interact. energy: -0.014 local terms energy: -154.160064 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -462.384787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.384787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.524800 (E_RNA) where: Base-Base interactions energy: -319.433 where: short stacking energy: -152.316 Base-Backbone interact. energy: 0.567 local terms energy: -143.658673 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -46.459 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: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -450.631858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.631858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.314944 (E_RNA) where: Base-Base interactions energy: -312.137 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.194 local terms energy: -138.984363 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -410.056591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.056591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.461541 (E_RNA) where: Base-Base interactions energy: -276.106 where: short stacking energy: -125.978 Base-Backbone interact. energy: -0.126 local terms energy: -134.229516 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -34.375 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -437.127208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.127208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.015656 (E_RNA) where: Base-Base interactions energy: -306.966 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.002 local terms energy: -131.047616 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -377.500771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.500771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.617637 (E_RNA) where: Base-Base interactions energy: -268.037 where: short stacking energy: -114.121 Base-Backbone interact. energy: -0.325 local terms energy: -109.255674 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -376.403118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.403118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.187996 (E_RNA) where: Base-Base interactions energy: -248.835 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.152 local terms energy: -129.200334 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -366.435398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.435398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.442668 (E_RNA) where: Base-Base interactions energy: -243.708 where: short stacking energy: -108.368 Base-Backbone interact. energy: -0.424 local terms energy: -125.310533 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -355.423199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.423199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.493510 (E_RNA) where: Base-Base interactions energy: -236.931 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.375 local terms energy: -118.187140 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -335.672475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.672475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.117420 (E_RNA) where: Base-Base interactions energy: -223.927 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.513 local terms energy: -111.677457 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -473.278492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.278492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.181778 (E_RNA) where: Base-Base interactions energy: -318.598 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.066 local terms energy: -155.517533 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.906 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -467.974029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.974029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.004049 (E_RNA) where: Base-Base interactions energy: -319.946 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.266 local terms energy: -147.791574 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -39.195 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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -461.915575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.915575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.137623 (E_RNA) where: Base-Base interactions energy: -310.725 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.002 local terms energy: -151.410022 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -421.659286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.659286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.824107 (E_RNA) where: Base-Base interactions energy: -288.622 where: short stacking energy: -137.252 Base-Backbone interact. energy: 0.793 local terms energy: -133.994723 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -31.919 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: 18 Temperature: 1.100000 Total energy: -429.738036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.738036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.869648 (E_RNA) where: Base-Base interactions energy: -286.181 where: short stacking energy: -136.107 Base-Backbone interact. energy: -0.033 local terms energy: -143.655455 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -43.978 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: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -404.864389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.864389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.972961 (E_RNA) where: Base-Base interactions energy: -268.961 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.579 local terms energy: -135.432724 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -38.121 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: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -382.207220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.207220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.910243 (E_RNA) where: Base-Base interactions energy: -254.544 where: short stacking energy: -125.948 Base-Backbone interact. energy: -0.097 local terms energy: -128.268908 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -36.173 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: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -370.941409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.941409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.375981 (E_RNA) where: Base-Base interactions energy: -248.419 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.579 local terms energy: -123.378171 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -360.605517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.605517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.888613 (E_RNA) where: Base-Base interactions energy: -242.454 where: short stacking energy: -110.224 Base-Backbone interact. energy: -0.077 local terms energy: -118.356789 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -364.472229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.472229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.832739 (E_RNA) where: Base-Base interactions energy: -257.467 where: short stacking energy: -113.741 Base-Backbone interact. energy: -1.339 local terms energy: -106.027280 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -28.016 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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -471.178831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.178831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.483137 (E_RNA) where: Base-Base interactions energy: -315.640 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.004 local terms energy: -155.838534 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -46.636 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -465.903758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.903758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.991530 (E_RNA) where: Base-Base interactions energy: -317.660 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.022 local terms energy: -148.309721 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -459.866642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.866642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.242795 (E_RNA) where: Base-Base interactions energy: -307.724 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.084 local terms energy: -152.435029 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -434.689450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.689450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.122761 (E_RNA) where: Base-Base interactions energy: -296.341 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.452 local terms energy: -138.329859 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -406.742500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.742500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.992568 (E_RNA) where: Base-Base interactions energy: -274.158 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.825 local terms energy: -132.009722 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -431.121947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.121947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.772582 (E_RNA) where: Base-Base interactions energy: -292.709 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.044 local terms energy: -139.020206 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -43.174 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: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -383.977830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.977830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.131328 (E_RNA) where: Base-Base interactions energy: -257.478 where: short stacking energy: -109.824 Base-Backbone interact. energy: -0.312 local terms energy: -126.340951 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -32.708 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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -399.778775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.778775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.342776 (E_RNA) where: Base-Base interactions energy: -276.868 where: short stacking energy: -125.603 Base-Backbone interact. energy: -0.102 local terms energy: -124.373062 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -392.583174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.583174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.621928 (E_RNA) where: Base-Base interactions energy: -270.805 where: short stacking energy: -120.324 Base-Backbone interact. energy: 2.103 local terms energy: -123.919390 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -358.511947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.511947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.571867 (E_RNA) where: Base-Base interactions energy: -250.451 where: short stacking energy: -116.906 Base-Backbone interact. energy: 0.386 local terms energy: -108.506553 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -29.706 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: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -464.850366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.850366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.949401 (E_RNA) where: Base-Base interactions energy: -313.420 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.014 local terms energy: -151.515388 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -457.156539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.156539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.202426 (E_RNA) where: Base-Base interactions energy: -313.286 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.601 local terms energy: -143.315157 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -454.484398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.484398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.633516 (E_RNA) where: Base-Base interactions energy: -308.488 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.178 local terms energy: -145.967350 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -45.213 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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -441.756296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.756296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.890071 (E_RNA) where: Base-Base interactions energy: -300.650 where: short stacking energy: -135.505 Base-Backbone interact. energy: -0.247 local terms energy: -140.993312 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -42.138 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: 20 Temperature: 1.100000 Total energy: -436.622132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.622132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.231269 (E_RNA) where: Base-Base interactions energy: -305.390 where: short stacking energy: -136.930 Base-Backbone interact. energy: -0.575 local terms energy: -132.266009 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -393.921864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.921864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.447719 (E_RNA) where: Base-Base interactions energy: -261.909 where: short stacking energy: -128.677 Base-Backbone interact. energy: -0.018 local terms energy: -132.521018 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -41.652 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -396.684015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.684015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.179344 (E_RNA) where: Base-Base interactions energy: -262.914 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.061 local terms energy: -136.204029 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -394.185170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.185170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.992506 (E_RNA) where: Base-Base interactions energy: -267.628 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.341 local terms energy: -128.022520 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -38.264 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: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -338.915026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.915026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.281573 (E_RNA) where: Base-Base interactions energy: -217.359 where: short stacking energy: -100.881 Base-Backbone interact. energy: -0.374 local terms energy: -121.548501 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -363.897046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.897046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.105134 (E_RNA) where: Base-Base interactions energy: -233.067 where: short stacking energy: -110.346 Base-Backbone interact. energy: -0.104 local terms energy: -130.934724 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -473.049491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.049491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.220081 (E_RNA) where: Base-Base interactions energy: -332.708 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.062 local terms energy: -140.449279 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -40.281 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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -462.063828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.063828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.440921 (E_RNA) where: Base-Base interactions energy: -315.356 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.183 local terms energy: -146.901630 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -442.056847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.056847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.294105 (E_RNA) where: Base-Base interactions energy: -301.614 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.818 local terms energy: -139.861977 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -42.075 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -444.092535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.092535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.180467 (E_RNA) where: Base-Base interactions energy: -299.783 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.162 local terms energy: -144.235355 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -432.883713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.883713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.894151 (E_RNA) where: Base-Base interactions energy: -293.358 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.405 local terms energy: -140.130710 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -420.684016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.684016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.974720 (E_RNA) where: Base-Base interactions energy: -285.776 where: short stacking energy: -126.599 Base-Backbone interact. energy: -0.739 local terms energy: -135.459986 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -40.614 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: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -393.257151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.257151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.703725 (E_RNA) where: Base-Base interactions energy: -279.531 where: short stacking energy: -131.026 Base-Backbone interact. energy: -0.476 local terms energy: -113.696975 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -37.030 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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -384.279763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.279763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.495555 (E_RNA) where: Base-Base interactions energy: -246.633 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.178 local terms energy: -137.684751 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -352.754462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.754462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.164610 (E_RNA) where: Base-Base interactions energy: -235.396 where: short stacking energy: -107.664 Base-Backbone interact. energy: 0.449 local terms energy: -118.217561 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -347.285192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.285192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.609446 (E_RNA) where: Base-Base interactions energy: -232.745 where: short stacking energy: -112.445 Base-Backbone interact. energy: 2.010 local terms energy: -116.874646 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -470.003075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.003075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.109027 (E_RNA) where: Base-Base interactions energy: -327.996 where: short stacking energy: -142.670 Base-Backbone interact. energy: -0.666 local terms energy: -141.447436 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -460.773404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.773404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.832019 (E_RNA) where: Base-Base interactions energy: -310.699 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.002 local terms energy: -150.131754 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -452.693099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.693099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.816421 (E_RNA) where: Base-Base interactions energy: -317.212 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.473 local terms energy: -135.131248 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -442.092770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.092770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.558500 (E_RNA) where: Base-Base interactions energy: -295.276 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.182 local terms energy: -147.100746 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -404.973592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.973592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.129844 (E_RNA) where: Base-Base interactions energy: -269.402 where: short stacking energy: -126.911 Base-Backbone interact. energy: -0.578 local terms energy: -135.149812 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -34.196 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -442.773057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.773057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.918702 (E_RNA) where: Base-Base interactions energy: -307.708 where: short stacking energy: -139.369 Base-Backbone interact. energy: 0.038 local terms energy: -135.248525 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -39.588 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: 22 Temperature: 1.200000 Total energy: -407.739764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.739764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.916443 (E_RNA) where: Base-Base interactions energy: -287.057 where: short stacking energy: -128.136 Base-Backbone interact. energy: -0.018 local terms energy: -121.841608 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -377.245551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.245551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.700349 (E_RNA) where: Base-Base interactions energy: -256.071 where: short stacking energy: -98.798 Base-Backbone interact. energy: -0.607 local terms energy: -123.021986 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -390.773049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.773049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.593246 (E_RNA) where: Base-Base interactions energy: -282.788 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.056 local terms energy: -109.749441 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. 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: -349.275035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.275035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.575535 (E_RNA) where: Base-Base interactions energy: -233.689 where: short stacking energy: -108.018 Base-Backbone interact. energy: 1.927 local terms energy: -117.814171 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -471.024140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.024140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.059122 (E_RNA) where: Base-Base interactions energy: -320.539 where: short stacking energy: -132.165 Base-Backbone interact. energy: -0.659 local terms energy: -149.861070 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -473.141480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.141480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.197412 (E_RNA) where: Base-Base interactions energy: -319.680 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.018 local terms energy: -153.499126 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -456.974832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.974832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.318304 (E_RNA) where: Base-Base interactions energy: -305.019 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.415 local terms energy: -151.884688 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -437.962245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.962245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.257715 (E_RNA) where: Base-Base interactions energy: -298.837 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.226 local terms energy: -139.194462 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -40.896 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: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -387.598775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.598775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.721040 (E_RNA) where: Base-Base interactions energy: -262.691 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.067 local terms energy: -124.962775 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -396.580405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.580405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.928251 (E_RNA) where: Base-Base interactions energy: -259.702 where: short stacking energy: -126.733 Base-Backbone interact. energy: -0.146 local terms energy: -138.080244 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -36.420 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: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -377.444536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.444536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.775214 (E_RNA) where: Base-Base interactions energy: -255.177 where: short stacking energy: -129.240 Base-Backbone interact. energy: -0.277 local terms energy: -122.321488 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -36.151 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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -393.693338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.693338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.811916 (E_RNA) where: Base-Base interactions energy: -270.912 where: short stacking energy: -120.871 Base-Backbone interact. energy: -0.068 local terms energy: -124.831887 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -38.490 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: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -358.702015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.702015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.564101 (E_RNA) where: Base-Base interactions energy: -237.619 where: short stacking energy: -111.094 Base-Backbone interact. energy: -0.107 local terms energy: -121.838001 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -345.943585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.943585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.117602 (E_RNA) where: Base-Base interactions energy: -243.854 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.761 local terms energy: -101.503204 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -469.452875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.452875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.639478 (E_RNA) where: Base-Base interactions energy: -325.422 where: short stacking energy: -145.588 Base-Backbone interact. energy: 0.727 local terms energy: -144.944611 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -457.787561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.787561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.816013 (E_RNA) where: Base-Base interactions energy: -306.953 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.001 local terms energy: -150.861817 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -438.447292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.447292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.768312 (E_RNA) where: Base-Base interactions energy: -301.130 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.236 local terms energy: -139.402686 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -41.583 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -437.972159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.972159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.196622 (E_RNA) where: Base-Base interactions energy: -303.843 where: short stacking energy: -141.088 Base-Backbone interact. energy: 0.668 local terms energy: -135.021089 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -41.963 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: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -418.459438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.459438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.478338 (E_RNA) where: Base-Base interactions energy: -281.786 where: short stacking energy: -129.136 Base-Backbone interact. energy: 0.466 local terms energy: -138.158378 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -40.176 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -401.099778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.099778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.556347 (E_RNA) where: Base-Base interactions energy: -270.023 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.943 local terms energy: -130.590493 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -35.226 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: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -393.378967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.378967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.043372 (E_RNA) where: Base-Base interactions energy: -252.091 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.101 local terms energy: -141.851949 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -34.322 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: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -363.558774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.558774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.780904 (E_RNA) where: Base-Base interactions energy: -245.125 where: short stacking energy: -116.738 Base-Backbone interact. energy: -0.138 local terms energy: -118.517985 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -360.202666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.202666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.404192 (E_RNA) where: Base-Base interactions energy: -230.359 where: short stacking energy: -100.480 Base-Backbone interact. energy: -0.963 local terms energy: -129.082169 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -362.229088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.229088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.984024 (E_RNA) where: Base-Base interactions energy: -239.349 where: short stacking energy: -113.215 Base-Backbone interact. energy: -0.337 local terms energy: -123.298214 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -31.252 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -477.906673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.906673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.008405 (E_RNA) where: Base-Base interactions energy: -321.551 where: short stacking energy: -136.905 Base-Backbone interact. energy: -1.385 local terms energy: -155.072868 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -40.923 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: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -438.873843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.873843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.142502 (E_RNA) where: Base-Base interactions energy: -293.949 where: short stacking energy: -134.761 Base-Backbone interact. energy: 0.987 local terms energy: -146.180731 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -448.004081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.004081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.274922 (E_RNA) where: Base-Base interactions energy: -308.233 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.859 local terms energy: -139.183494 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -435.779938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.779938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.838000 (E_RNA) where: Base-Base interactions energy: -296.230 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.176 local terms energy: -139.431164 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -431.184348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.184348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.179775 (E_RNA) where: Base-Base interactions energy: -294.717 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.006 local terms energy: -138.456395 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -42.866 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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -388.310435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.310435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.471842 (E_RNA) where: Base-Base interactions energy: -272.994 where: short stacking energy: -128.389 Base-Backbone interact. energy: 0.342 local terms energy: -115.819252 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -391.618827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.618827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.960123 (E_RNA) where: Base-Base interactions energy: -261.191 where: short stacking energy: -123.121 Base-Backbone interact. energy: 1.251 local terms energy: -132.020695 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -383.574552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.574552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.755039 (E_RNA) where: Base-Base interactions energy: -257.226 where: short stacking energy: -121.534 Base-Backbone interact. energy: -0.032 local terms energy: -127.497761 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -35.013 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -384.816575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.816575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.087246 (E_RNA) where: Base-Base interactions energy: -251.530 where: short stacking energy: -119.086 Base-Backbone interact. energy: -0.060 local terms energy: -133.497426 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -33.837 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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -357.770901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.770901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.903812 (E_RNA) where: Base-Base interactions energy: -243.776 where: short stacking energy: -119.459 Base-Backbone interact. energy: 0.460 local terms energy: -114.588660 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -475.163328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.163328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.330557 (E_RNA) where: Base-Base interactions energy: -327.313 where: short stacking energy: -138.307 Base-Backbone interact. energy: -1.023 local terms energy: -146.995435 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -449.252126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.252126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.512718 (E_RNA) where: Base-Base interactions energy: -302.621 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.558 local terms energy: -146.334130 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -440.132920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.132920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.200350 (E_RNA) where: Base-Base interactions energy: -288.854 where: short stacking energy: -138.266 Base-Backbone interact. energy: -0.062 local terms energy: -151.284177 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -44.321 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -443.704468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.704468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.869327 (E_RNA) where: Base-Base interactions energy: -305.749 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.160 local terms energy: -138.960890 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 1.165 (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: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -445.005684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.005684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.827303 (E_RNA) where: Base-Base interactions energy: -312.582 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.370 local terms energy: -133.875972 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -43.638 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: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -386.879834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.879834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.932115 (E_RNA) where: Base-Base interactions energy: -267.370 where: short stacking energy: -123.334 Base-Backbone interact. energy: -1.000 local terms energy: -118.562256 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -392.428010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.428010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.023438 (E_RNA) where: Base-Base interactions energy: -262.798 where: short stacking energy: -123.848 Base-Backbone interact. energy: 0.691 local terms energy: -131.915895 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -382.026530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.026530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.262509 (E_RNA) where: Base-Base interactions energy: -255.607 where: short stacking energy: -107.796 Base-Backbone interact. energy: -0.029 local terms energy: -126.626785 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -33.106 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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -357.234069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.234069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.718551 (E_RNA) where: Base-Base interactions energy: -255.798 where: short stacking energy: -107.154 Base-Backbone interact. energy: -0.179 local terms energy: -103.741649 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -23.770 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: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -348.871425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.871425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.294516 (E_RNA) where: Base-Base interactions energy: -227.691 where: short stacking energy: -102.430 Base-Backbone interact. energy: -0.284 local terms energy: -122.319600 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -472.190897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.190897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.583240 (E_RNA) where: Base-Base interactions energy: -324.166 where: short stacking energy: -143.381 Base-Backbone interact. energy: 1.854 local terms energy: -150.271528 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -464.040667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.040667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.415946 (E_RNA) where: Base-Base interactions energy: -310.360 where: short stacking energy: -143.618 Base-Backbone interact. energy: -0.654 local terms energy: -153.402292 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -41.592 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -448.445544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.445544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.573707 (E_RNA) where: Base-Base interactions energy: -307.519 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.010 local terms energy: -141.044517 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -45.201 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -441.023238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.023238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.130776 (E_RNA) where: Base-Base interactions energy: -303.410 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.033 local terms energy: -137.688585 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -45.874 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -430.824778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.824778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.720993 (E_RNA) where: Base-Base interactions energy: -293.544 where: short stacking energy: -132.773 Base-Backbone interact. energy: 1.061 local terms energy: -140.238281 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -41.461 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -387.265107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.265107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.461254 (E_RNA) where: Base-Base interactions energy: -255.148 where: short stacking energy: -113.824 Base-Backbone interact. energy: -0.704 local terms energy: -131.609284 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -38.150 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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -384.566796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.566796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.978281 (E_RNA) where: Base-Base interactions energy: -257.123 where: short stacking energy: -131.102 Base-Backbone interact. energy: 0.509 local terms energy: -128.364513 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -43.162 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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -383.616323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.616323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.770935 (E_RNA) where: Base-Base interactions energy: -267.572 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.007 local terms energy: -116.192297 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -39.959 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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -375.090286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.645675 (E_RNA) where: Base-Base interactions energy: -250.845 where: short stacking energy: -117.791 Base-Backbone interact. energy: -0.004 local terms energy: -126.796858 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 2.555 (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: 27 Temperature: 1.350000 Total energy: -340.689542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.689542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.174853 (E_RNA) where: Base-Base interactions energy: -223.182 where: short stacking energy: -105.234 Base-Backbone interact. energy: -0.188 local terms energy: -117.804493 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -463.405425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.405425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.059983 (E_RNA) where: Base-Base interactions energy: -317.683 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.319 local terms energy: -147.057797 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -461.419379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.419379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.586734 (E_RNA) where: Base-Base interactions energy: -320.074 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.160 local terms energy: -141.352060 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -40.946 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -448.010997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.010997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.206445 (E_RNA) where: Base-Base interactions energy: -305.015 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.063 local terms energy: -143.128847 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -44.101 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -440.837101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.837101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.050013 (E_RNA) where: Base-Base interactions energy: -293.388 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.614 local terms energy: -147.048282 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -45.597 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: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -436.218753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.218753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.497259 (E_RNA) where: Base-Base interactions energy: -304.061 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.725 local terms energy: -132.710803 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -393.196092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.196092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.550521 (E_RNA) where: Base-Base interactions energy: -263.568 where: short stacking energy: -122.195 Base-Backbone interact. energy: -0.156 local terms energy: -129.826348 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -32.216 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -381.688413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.688413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.730264 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.566 local terms energy: -123.404753 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -369.251053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.251053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.253080 (E_RNA) where: Base-Base interactions energy: -244.074 where: short stacking energy: -113.139 Base-Backbone interact. energy: 1.091 local terms energy: -127.269626 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -350.708000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.708000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.085547 (E_RNA) where: Base-Base interactions energy: -226.946 where: short stacking energy: -102.159 Base-Backbone interact. energy: -0.102 local terms energy: -124.037461 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -360.243090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.243090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.378350 (E_RNA) where: Base-Base interactions energy: -251.207 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.483 local terms energy: -108.688423 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -469.267937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.267937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.647486 (E_RNA) where: Base-Base interactions energy: -321.465 where: short stacking energy: -146.642 Base-Backbone interact. energy: 0.013 local terms energy: -148.195900 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -46.261 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -469.794995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.794995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.065660 (E_RNA) where: Base-Base interactions energy: -325.061 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.215 local terms energy: -144.789849 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -41.596 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -447.243543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.243543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.404688 (E_RNA) where: Base-Base interactions energy: -302.147 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.166 local terms energy: -145.091253 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -433.693057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.693057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.793925 (E_RNA) where: Base-Base interactions energy: -300.763 where: short stacking energy: -126.923 Base-Backbone interact. energy: -1.024 local terms energy: -134.007121 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -447.614919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.614919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.064491 (E_RNA) where: Base-Base interactions energy: -300.981 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.898 local terms energy: -146.185501 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -405.285637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.285637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.897800 (E_RNA) where: Base-Base interactions energy: -273.243 where: short stacking energy: -131.490 Base-Backbone interact. energy: -0.027 local terms energy: -132.627819 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.163 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -406.323662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.323662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.860789 (E_RNA) where: Base-Base interactions energy: -275.917 where: short stacking energy: -129.464 Base-Backbone interact. energy: 0.253 local terms energy: -133.197480 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -418.178470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.178470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.614451 (E_RNA) where: Base-Base interactions energy: -277.982 where: short stacking energy: -132.443 Base-Backbone interact. energy: -0.503 local terms energy: -140.128851 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -374.994616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.994616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.686716 (E_RNA) where: Base-Base interactions energy: -251.133 where: short stacking energy: -118.040 Base-Backbone interact. energy: -0.355 local terms energy: -124.198691 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -339.379324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.379324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.920757 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -103.726 Base-Backbone interact. energy: 2.438 local terms energy: -107.568439 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -28.175 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -490.783191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.783191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.979395 (E_RNA) where: Base-Base interactions energy: -340.509 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.361 local terms energy: -150.109415 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -459.106232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.106232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.782410 (E_RNA) where: Base-Base interactions energy: -312.241 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.006 local terms energy: -148.535772 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -44.570 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: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -463.599731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.599731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.883775 (E_RNA) where: Base-Base interactions energy: -312.179 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.641 local terms energy: -151.063827 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -46.993 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: 30 Temperature: 1.050000 Total energy: -450.002127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.002127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.705874 (E_RNA) where: Base-Base interactions energy: -303.198 where: short stacking energy: -136.529 Base-Backbone interact. energy: 0.468 local terms energy: -147.976236 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -38.913 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: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -451.277612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.277612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.691684 (E_RNA) where: Base-Base interactions energy: -317.253 where: short stacking energy: -139.964 Base-Backbone interact. energy: -1.105 local terms energy: -133.333703 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -390.187784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.187784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.310470 (E_RNA) where: Base-Base interactions energy: -263.210 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.824 local terms energy: -126.275558 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -35.975 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -427.627420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.627420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.794819 (E_RNA) where: Base-Base interactions energy: -294.675 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.001 local terms energy: -134.118406 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -42.465 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -389.863584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.863584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.956038 (E_RNA) where: Base-Base interactions energy: -272.991 where: short stacking energy: -121.506 Base-Backbone interact. energy: -0.065 local terms energy: -116.900086 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -350.905046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.905046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.091912 (E_RNA) where: Base-Base interactions energy: -229.186 where: short stacking energy: -95.808 Base-Backbone interact. energy: -0.544 local terms energy: -121.361806 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -347.555109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.555109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.062119 (E_RNA) where: Base-Base interactions energy: -240.906 where: short stacking energy: -104.835 Base-Backbone interact. energy: -0.062 local terms energy: -107.093384 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -482.845659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.845659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.025000 (E_RNA) where: Base-Base interactions energy: -335.260 where: short stacking energy: -145.662 Base-Backbone interact. energy: -0.143 local terms energy: -147.622046 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -39.547 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -458.560005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.560005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.844792 (E_RNA) where: Base-Base interactions energy: -303.918 where: short stacking energy: -147.832 Base-Backbone interact. energy: 0.153 local terms energy: -155.079554 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -43.841 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: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -464.536282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.536282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.382268 (E_RNA) where: Base-Base interactions energy: -319.783 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.634 local terms energy: -145.965888 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -45.622 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: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -433.341557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.341557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.576183 (E_RNA) where: Base-Base interactions energy: -288.369 where: short stacking energy: -139.165 Base-Backbone interact. energy: -1.273 local terms energy: -143.934376 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -43.345 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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -424.416882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.416882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.633956 (E_RNA) where: Base-Base interactions energy: -290.602 where: short stacking energy: -135.212 Base-Backbone interact. energy: -0.687 local terms energy: -133.344808 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -41.178 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -418.267411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.267411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.166123 (E_RNA) where: Base-Base interactions energy: -285.340 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.024 local terms energy: -134.802256 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -372.103765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.103765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.343753 (E_RNA) where: Base-Base interactions energy: -255.527 where: short stacking energy: -108.467 Base-Backbone interact. energy: -0.382 local terms energy: -116.434862 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -34.757 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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -411.858682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.858682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.372686 (E_RNA) where: Base-Base interactions energy: -275.764 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.009 local terms energy: -136.599809 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -376.573563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.573563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.908237 (E_RNA) where: Base-Base interactions energy: -243.764 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.241 local terms energy: -132.903404 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -343.667747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.667747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.340935 (E_RNA) where: Base-Base interactions energy: -233.327 where: short stacking energy: -102.305 Base-Backbone interact. energy: -0.241 local terms energy: -110.773070 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -27.905 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: 32 Temperature: 0.900000 Total energy: -464.694291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.694291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787263 (E_RNA) where: Base-Base interactions energy: -310.200 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.053 local terms energy: -154.534569 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -480.492086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.492086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.492086 (E_RNA) where: Base-Base interactions energy: -338.877 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.105 local terms energy: -141.510513 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -458.001279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.001279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.751029 (E_RNA) where: Base-Base interactions energy: -316.191 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.476 local terms energy: -143.084512 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -431.565625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.565625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.841782 (E_RNA) where: Base-Base interactions energy: -290.460 where: short stacking energy: -138.249 Base-Backbone interact. energy: -0.031 local terms energy: -141.351103 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -44.289 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -414.912846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.912846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.328386 (E_RNA) where: Base-Base interactions energy: -287.780 where: short stacking energy: -122.855 Base-Backbone interact. energy: -0.596 local terms energy: -126.953028 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -414.285263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.285263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.444191 (E_RNA) where: Base-Base interactions energy: -279.726 where: short stacking energy: -135.859 Base-Backbone interact. energy: 0.703 local terms energy: -135.421684 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -36.705 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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -404.297595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.297595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.543266 (E_RNA) where: Base-Base interactions energy: -269.116 where: short stacking energy: -125.216 Base-Backbone interact. energy: -0.276 local terms energy: -135.151050 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -43.492 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -363.298452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.298452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.329314 (E_RNA) where: Base-Base interactions energy: -236.616 where: short stacking energy: -102.702 Base-Backbone interact. energy: 0.644 local terms energy: -127.357727 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -352.966561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.966561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.982241 (E_RNA) where: Base-Base interactions energy: -236.826 where: short stacking energy: -98.003 Base-Backbone interact. energy: 2.084 local terms energy: -120.240483 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -29.179 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: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -377.014046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.014046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.529724 (E_RNA) where: Base-Base interactions energy: -260.149 where: short stacking energy: -125.934 Base-Backbone interact. energy: 0.579 local terms energy: -117.959093 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -463.574430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.574430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.362428 (E_RNA) where: Base-Base interactions energy: -308.517 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.001 local terms energy: -156.843793 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -461.644787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.644787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.060789 (E_RNA) where: Base-Base interactions energy: -307.684 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.044 local terms energy: -154.333200 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -458.390331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.390331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.466994 (E_RNA) where: Base-Base interactions energy: -316.559 where: short stacking energy: -139.933 Base-Backbone interact. energy: -0.059 local terms energy: -141.849068 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -41.565 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: 33 Temperature: 1.050000 Total energy: -444.262831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.262831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.744649 (E_RNA) where: Base-Base interactions energy: -309.891 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.004 local terms energy: -135.849175 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -403.306449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.306449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.477911 (E_RNA) where: Base-Base interactions energy: -265.520 where: short stacking energy: -122.889 Base-Backbone interact. energy: -1.420 local terms energy: -137.537713 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -36.155 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -430.035992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.035992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.208471 (E_RNA) where: Base-Base interactions energy: -283.150 where: short stacking energy: -126.830 Base-Backbone interact. energy: -0.357 local terms energy: -146.700870 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -37.315 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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -389.887472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.887472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.036837 (E_RNA) where: Base-Base interactions energy: -274.404 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.182 local terms energy: -115.450584 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -35.716 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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -376.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.041813 (E_RNA) where: Base-Base interactions energy: -248.124 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.102 local terms energy: -128.816010 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -35.084 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: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -349.776015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.776015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.143808 (E_RNA) where: Base-Base interactions energy: -236.786 where: short stacking energy: -103.180 Base-Backbone interact. energy: -1.549 local terms energy: -111.809078 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -346.956960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.956960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.613347 (E_RNA) where: Base-Base interactions energy: -244.305 where: short stacking energy: -108.961 Base-Backbone interact. energy: 1.628 local terms energy: -105.935674 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -30.314 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: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -469.532827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.532827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.757174 (E_RNA) where: Base-Base interactions energy: -312.433 where: short stacking energy: -149.374 Base-Backbone interact. energy: 0.269 local terms energy: -157.593594 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -46.674 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -457.064071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.064071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.397825 (E_RNA) where: Base-Base interactions energy: -314.373 where: short stacking energy: -134.696 Base-Backbone interact. energy: -0.150 local terms energy: -142.874501 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -39.017 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: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -463.784839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.951685 (E_RNA) where: Base-Base interactions energy: -328.085 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.457 local terms energy: -135.409655 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -41.989 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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -448.527269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.527269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.184724 (E_RNA) where: Base-Base interactions energy: -312.954 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.002 local terms energy: -138.228884 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -44.800 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: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -396.750299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.750299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.031470 (E_RNA) where: Base-Base interactions energy: -278.314 where: short stacking energy: -123.133 Base-Backbone interact. energy: -0.099 local terms energy: -118.617996 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -31.786 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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -380.414515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.414515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.915185 (E_RNA) where: Base-Base interactions energy: -258.347 where: short stacking energy: -109.203 Base-Backbone interact. energy: -0.749 local terms energy: -122.819926 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -388.672269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.672269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.018326 (E_RNA) where: Base-Base interactions energy: -262.260 where: short stacking energy: -120.606 Base-Backbone interact. energy: 0.054 local terms energy: -126.812334 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -38.254 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: 34 Temperature: 1.250000 Total energy: -370.969418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.969418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.711355 (E_RNA) where: Base-Base interactions energy: -251.603 where: short stacking energy: -113.120 Base-Backbone interact. energy: -0.960 local terms energy: -119.148349 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -31.699 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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -359.387973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.387973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.716332 (E_RNA) where: Base-Base interactions energy: -232.923 where: short stacking energy: -96.218 Base-Backbone interact. energy: -0.447 local terms energy: -126.346153 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -29.453 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: 34 Temperature: 1.350000 Total energy: -350.539982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.539982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.862407 (E_RNA) where: Base-Base interactions energy: -238.166 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.082 local terms energy: -112.614729 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -32.803 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: 35 Temperature: 0.900000 Total energy: -477.288312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.288312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.535633 (E_RNA) where: Base-Base interactions energy: -326.598 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.059 local terms energy: -150.878992 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -475.919003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.919003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.155644 (E_RNA) where: Base-Base interactions energy: -325.301 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.189 local terms energy: -150.665129 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -41.568 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: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -455.967184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.967184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.007095 (E_RNA) where: Base-Base interactions energy: -309.671 where: short stacking energy: -136.233 Base-Backbone interact. energy: -0.374 local terms energy: -145.961954 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -442.177603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.177603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.865867 (E_RNA) where: Base-Base interactions energy: -307.157 where: short stacking energy: -144.202 Base-Backbone interact. energy: 1.716 local terms energy: -138.424130 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -400.667572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.667572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.256359 (E_RNA) where: Base-Base interactions energy: -275.492 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.371 local terms energy: -126.393439 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -386.973820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.973820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.154988 (E_RNA) where: Base-Base interactions energy: -251.031 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.096 local terms energy: -136.028133 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -35.900 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: 35 Temperature: 1.200000 Total energy: -388.891828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.891828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.714165 (E_RNA) where: Base-Base interactions energy: -259.082 where: short stacking energy: -121.683 Base-Backbone interact. energy: -1.394 local terms energy: -129.238503 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -372.596677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.596677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.833919 (E_RNA) where: Base-Base interactions energy: -252.609 where: short stacking energy: -125.886 Base-Backbone interact. energy: -0.282 local terms energy: -119.942636 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -33.171 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -370.505856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.505856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.334168 (E_RNA) where: Base-Base interactions energy: -244.453 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.056 local terms energy: -126.825145 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -337.839350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.839350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.404820 (E_RNA) where: Base-Base interactions energy: -210.283 where: short stacking energy: -102.777 Base-Backbone interact. energy: -0.116 local terms energy: -128.005918 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -467.271810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.271810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.284792 (E_RNA) where: Base-Base interactions energy: -312.906 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.055 local terms energy: -154.323819 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -475.790834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.790834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.103159 (E_RNA) where: Base-Base interactions energy: -328.107 where: short stacking energy: -141.532 Base-Backbone interact. energy: 0.046 local terms energy: -148.042517 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -42.554 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: 36 Temperature: 1.000000 Total energy: -456.421739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.421739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.693527 (E_RNA) where: Base-Base interactions energy: -312.051 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.003 local terms energy: -144.639211 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -443.589185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.589185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.770946 (E_RNA) where: Base-Base interactions energy: -304.269 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.049 local terms energy: -139.452901 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -413.008014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.008014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.174482 (E_RNA) where: Base-Base interactions energy: -298.575 where: short stacking energy: -136.086 Base-Backbone interact. energy: -0.236 local terms energy: -116.363605 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -425.704363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.704363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.021954 (E_RNA) where: Base-Base interactions energy: -295.866 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.003 local terms energy: -131.152312 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -34.540 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -385.931301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.931301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.067877 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -126.655 Base-Backbone interact. energy: -0.193 local terms energy: -118.901538 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -367.623731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.623731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.581837 (E_RNA) where: Base-Base interactions energy: -245.381 where: short stacking energy: -111.567 Base-Backbone interact. energy: -0.282 local terms energy: -122.919322 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -349.994897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.994897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.545175 (E_RNA) where: Base-Base interactions energy: -228.186 where: short stacking energy: -101.445 Base-Backbone interact. energy: 0.577 local terms energy: -122.936713 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -30.624 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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -371.811691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.811691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.493094 (E_RNA) where: Base-Base interactions energy: -247.348 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.596 local terms energy: -124.548782 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -40.537 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: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -482.764140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.764140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.773452 (E_RNA) where: Base-Base interactions energy: -326.890 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.230 local terms energy: -155.653226 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -476.802653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.884878 (E_RNA) where: Base-Base interactions energy: -335.949 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.440 local terms energy: -140.496378 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -450.068011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.068011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.221821 (E_RNA) where: Base-Base interactions energy: -309.638 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.048 local terms energy: -140.535590 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -42.297 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: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -436.651963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.651963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.322357 (E_RNA) where: Base-Base interactions energy: -294.796 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.101 local terms energy: -142.425654 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -403.202804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.202804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.208481 (E_RNA) where: Base-Base interactions energy: -274.364 where: short stacking energy: -116.391 Base-Backbone interact. energy: -0.092 local terms energy: -130.752562 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -420.833126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.833126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.581324 (E_RNA) where: Base-Base interactions energy: -290.349 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.172 local terms energy: -132.059887 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -42.532 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -365.225961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.225961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.425480 (E_RNA) where: Base-Base interactions energy: -248.850 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.155 local terms energy: -116.420599 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -367.065967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.065967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.538163 (E_RNA) where: Base-Base interactions energy: -248.266 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.611 local terms energy: -118.660920 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -33.799 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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -361.081914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.081914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.423985 (E_RNA) where: Base-Base interactions energy: -250.181 where: short stacking energy: -124.795 Base-Backbone interact. energy: 0.520 local terms energy: -111.762627 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -344.547496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.547496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.603281 (E_RNA) where: Base-Base interactions energy: -229.377 where: short stacking energy: -104.296 Base-Backbone interact. energy: -0.158 local terms energy: -115.068246 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -32.018 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: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -481.572155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.572155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.661579 (E_RNA) where: Base-Base interactions energy: -333.101 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.676 local terms energy: -147.884053 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -41.382 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: 38 Temperature: 0.950000 Total energy: -470.307709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.307709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.580797 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -135.822 Base-Backbone interact. energy: -0.090 local terms energy: -146.215098 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -453.606943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.606943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.361216 (E_RNA) where: Base-Base interactions energy: -309.533 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.149 local terms energy: -144.679566 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -436.759177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.759177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.204893 (E_RNA) where: Base-Base interactions energy: -287.753 where: short stacking energy: -129.442 Base-Backbone interact. energy: -0.033 local terms energy: -149.418602 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -41.149 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -429.194542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.194542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.457238 (E_RNA) where: Base-Base interactions energy: -299.708 where: short stacking energy: -139.918 Base-Backbone interact. energy: 0.738 local terms energy: -130.486357 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -406.227484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.227484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.947345 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -125.436 Base-Backbone interact. energy: -0.075 local terms energy: -125.575525 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -33.464 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: 38 Temperature: 1.200000 Total energy: -368.302595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.302595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.822074 (E_RNA) where: Base-Base interactions energy: -248.180 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.328 local terms energy: -120.314150 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -29.054 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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -361.269127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.269127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.448948 (E_RNA) where: Base-Base interactions energy: -238.632 where: short stacking energy: -105.153 Base-Backbone interact. energy: -0.014 local terms energy: -122.802011 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -368.346540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.346540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.511028 (E_RNA) where: Base-Base interactions energy: -249.740 where: short stacking energy: -110.552 Base-Backbone interact. energy: -0.291 local terms energy: -118.480209 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -355.676023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.676023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.911821 (E_RNA) where: Base-Base interactions energy: -240.460 where: short stacking energy: -120.997 Base-Backbone interact. energy: 0.512 local terms energy: -115.963437 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -480.455540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.455540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.499813 (E_RNA) where: Base-Base interactions energy: -331.196 where: short stacking energy: -140.149 Base-Backbone interact. energy: 2.037 local terms energy: -151.340904 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -471.850528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.850528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.948689 (E_RNA) where: Base-Base interactions energy: -322.855 where: short stacking energy: -140.625 Base-Backbone interact. energy: -0.102 local terms energy: -148.991778 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -42.680 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -457.105084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.105084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.224022 (E_RNA) where: Base-Base interactions energy: -312.790 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.436 local terms energy: -143.997389 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -45.889 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -439.594826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.594826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.293947 (E_RNA) where: Base-Base interactions energy: -309.655 where: short stacking energy: -138.767 Base-Backbone interact. energy: 0.061 local terms energy: -130.700402 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -423.731831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.731831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.579607 (E_RNA) where: Base-Base interactions energy: -293.878 where: short stacking energy: -124.887 Base-Backbone interact. energy: -0.957 local terms energy: -129.745012 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -388.199459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.199459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.691908 (E_RNA) where: Base-Base interactions energy: -270.580 where: short stacking energy: -118.113 Base-Backbone interact. energy: 0.570 local terms energy: -119.682471 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -387.774825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.774825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.537979 (E_RNA) where: Base-Base interactions energy: -263.512 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.108 local terms energy: -124.917930 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -33.388 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -365.608094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.608094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.471067 (E_RNA) where: Base-Base interactions energy: -235.986 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.547 local terms energy: -129.938260 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -370.578834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.578834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.830745 (E_RNA) where: Base-Base interactions energy: -260.334 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.069 local terms energy: -110.427865 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -358.687866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.687866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.250548 (E_RNA) where: Base-Base interactions energy: -239.999 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.249 local terms energy: -119.002865 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -484.801948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.801948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.008083 (E_RNA) where: Base-Base interactions energy: -334.846 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.224 local terms energy: -149.938510 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.844 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -476.382419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.382419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.040457 (E_RNA) where: Base-Base interactions energy: -329.085 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.792 local terms energy: -147.163923 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -40.702 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -454.893963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.893963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.456220 (E_RNA) where: Base-Base interactions energy: -307.415 where: short stacking energy: -147.006 Base-Backbone interact. energy: 1.488 local terms energy: -149.529199 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -44.629 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -439.257190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.257190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.677641 (E_RNA) where: Base-Base interactions energy: -297.551 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.476 local terms energy: -141.651037 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -41.892 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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -432.007470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.007470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.129996 (E_RNA) where: Base-Base interactions energy: -304.996 where: short stacking energy: -134.569 Base-Backbone interact. energy: 0.137 local terms energy: -127.271744 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -367.803991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.803991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.184860 (E_RNA) where: Base-Base interactions energy: -244.040 where: short stacking energy: -112.901 Base-Backbone interact. energy: 1.740 local terms energy: -125.884889 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -29.348 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: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -378.561377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.561377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.164120 (E_RNA) where: Base-Base interactions energy: -251.427 where: short stacking energy: -119.404 Base-Backbone interact. energy: -0.759 local terms energy: -127.977776 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -38.315 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: 40 Temperature: 1.250000 Total energy: -362.802546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.802546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.144718 (E_RNA) where: Base-Base interactions energy: -248.921 where: short stacking energy: -120.844 Base-Backbone interact. energy: -1.679 local terms energy: -113.544645 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -33.780 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: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -352.435003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.435003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.705575 (E_RNA) where: Base-Base interactions energy: -235.216 where: short stacking energy: -102.546 Base-Backbone interact. energy: -0.375 local terms energy: -117.114408 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -362.774442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.774442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.294769 (E_RNA) where: Base-Base interactions energy: -249.279 where: short stacking energy: -105.746 Base-Backbone interact. energy: 0.822 local terms energy: -114.838672 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -478.788924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.788924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.992603 (E_RNA) where: Base-Base interactions energy: -329.079 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.879 local terms energy: -149.034199 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -41.388 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -466.122738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.122738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.183466 (E_RNA) where: Base-Base interactions energy: -321.665 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.063 local terms energy: -146.455581 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -462.549368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.549368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.713613 (E_RNA) where: Base-Base interactions energy: -322.701 where: short stacking energy: -133.594 Base-Backbone interact. energy: -0.141 local terms energy: -139.871498 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -446.251636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.251636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.381466 (E_RNA) where: Base-Base interactions energy: -302.670 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.073 local terms energy: -143.638223 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -435.165817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.165817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.559907 (E_RNA) where: Base-Base interactions energy: -289.902 where: short stacking energy: -128.750 Base-Backbone interact. energy: -0.544 local terms energy: -145.113949 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -367.079397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.079397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.867746 (E_RNA) where: Base-Base interactions energy: -247.589 where: short stacking energy: -125.232 Base-Backbone interact. energy: 1.400 local terms energy: -121.679236 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -381.660206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.660206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.272736 (E_RNA) where: Base-Base interactions energy: -261.854 where: short stacking energy: -123.953 Base-Backbone interact. energy: -0.044 local terms energy: -120.374999 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -38.455 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: 41 Temperature: 1.250000 Total energy: -363.017486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.017486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.487148 (E_RNA) where: Base-Base interactions energy: -242.627 where: short stacking energy: -108.602 Base-Backbone interact. energy: -0.895 local terms energy: -121.964614 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -334.376880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.376880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.771498 (E_RNA) where: Base-Base interactions energy: -218.449 where: short stacking energy: -100.713 Base-Backbone interact. energy: 1.356 local terms energy: -117.678220 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -348.634722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.634722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.215793 (E_RNA) where: Base-Base interactions energy: -241.325 where: short stacking energy: -113.855 Base-Backbone interact. energy: -0.564 local terms energy: -107.326861 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -473.312397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.312397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.242470 (E_RNA) where: Base-Base interactions energy: -329.654 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.291 local terms energy: -144.298310 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -45.870 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: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -476.619693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.619693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.691511 (E_RNA) where: Base-Base interactions energy: -331.167 where: short stacking energy: -150.010 Base-Backbone interact. energy: -0.108 local terms energy: -145.416000 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -41.684 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -464.879269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.879269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.197148 (E_RNA) where: Base-Base interactions energy: -316.510 where: short stacking energy: -137.171 Base-Backbone interact. energy: -0.564 local terms energy: -148.122549 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -456.468218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.468218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.593664 (E_RNA) where: Base-Base interactions energy: -325.244 where: short stacking energy: -139.268 Base-Backbone interact. energy: -1.402 local terms energy: -129.947844 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -42.283 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: 42 Temperature: 1.100000 Total energy: -440.917268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.917268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.928223 (E_RNA) where: Base-Base interactions energy: -307.667 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.237 local terms energy: -133.024305 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -396.377146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.377146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.036235 (E_RNA) where: Base-Base interactions energy: -269.070 where: short stacking energy: -119.391 Base-Backbone interact. energy: -0.392 local terms energy: -127.574561 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -423.338475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.338475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.644346 (E_RNA) where: Base-Base interactions energy: -301.322 where: short stacking energy: -131.755 Base-Backbone interact. energy: 0.212 local terms energy: -122.534008 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -41.409 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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -360.351496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.351496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.485928 (E_RNA) where: Base-Base interactions energy: -242.064 where: short stacking energy: -105.611 Base-Backbone interact. energy: -0.820 local terms energy: -117.601787 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -355.518720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.518720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.895107 (E_RNA) where: Base-Base interactions energy: -236.541 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.139 local terms energy: -119.215204 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -352.820735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.820735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.162406 (E_RNA) where: Base-Base interactions energy: -242.248 where: short stacking energy: -103.992 Base-Backbone interact. energy: 1.727 local terms energy: -112.642045 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -465.602415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.602415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.663044 (E_RNA) where: Base-Base interactions energy: -320.526 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.206 local terms energy: -146.931061 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -462.444802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.444802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.557410 (E_RNA) where: Base-Base interactions energy: -318.409 where: short stacking energy: -136.950 Base-Backbone interact. energy: -1.762 local terms energy: -142.385831 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -38.810 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -459.193853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.193853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.346715 (E_RNA) where: Base-Base interactions energy: -318.488 where: short stacking energy: -136.177 Base-Backbone interact. energy: -1.130 local terms energy: -139.729463 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -452.739215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.739215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.880968 (E_RNA) where: Base-Base interactions energy: -306.299 where: short stacking energy: -124.058 Base-Backbone interact. energy: -0.319 local terms energy: -146.263724 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -426.002414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.002414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.102080 (E_RNA) where: Base-Base interactions energy: -296.170 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.240 local terms energy: -129.692879 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -37.631 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -423.994475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.994475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.283667 (E_RNA) where: Base-Base interactions energy: -284.141 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.709 local terms energy: -139.433957 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -391.745040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.745040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340348 (E_RNA) where: Base-Base interactions energy: -263.162 where: short stacking energy: -127.090 Base-Backbone interact. energy: -0.106 local terms energy: -129.072362 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -32.823 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: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -367.145695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.145695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.316457 (E_RNA) where: Base-Base interactions energy: -236.180 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.353 local terms energy: -130.783975 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -31.338 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -361.857051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.857051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.168093 (E_RNA) where: Base-Base interactions energy: -245.179 where: short stacking energy: -116.944 Base-Backbone interact. energy: -1.567 local terms energy: -115.421774 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -358.880254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.880254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.136145 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -116.720 Base-Backbone interact. energy: -0.139 local terms energy: -118.529603 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -33.787 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: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -475.219131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.219131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.427516 (E_RNA) where: Base-Base interactions energy: -328.652 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.133 local terms energy: -146.642753 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -459.211561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.211561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.330769 (E_RNA) where: Base-Base interactions energy: -304.734 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.208 local terms energy: -156.388947 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -44.118 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -461.790357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.790357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.532049 (E_RNA) where: Base-Base interactions energy: -312.445 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.036 local terms energy: -152.050865 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -457.843133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.843133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.893963 (E_RNA) where: Base-Base interactions energy: -322.297 where: short stacking energy: -132.106 Base-Backbone interact. energy: -1.269 local terms energy: -134.327778 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -449.422732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.422732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.707006 (E_RNA) where: Base-Base interactions energy: -309.938 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.208 local terms energy: -139.560971 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -406.055386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.055386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.371873 (E_RNA) where: Base-Base interactions energy: -282.761 where: short stacking energy: -132.704 Base-Backbone interact. energy: 0.651 local terms energy: -124.262037 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -39.729 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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -393.063905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.063905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.178760 (E_RNA) where: Base-Base interactions energy: -272.009 where: short stacking energy: -111.807 Base-Backbone interact. energy: 0.382 local terms energy: -121.552067 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -379.282967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.282967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.971473 (E_RNA) where: Base-Base interactions energy: -251.355 where: short stacking energy: -112.074 Base-Backbone interact. energy: -0.127 local terms energy: -128.489332 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -359.449299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.449299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.297273 (E_RNA) where: Base-Base interactions energy: -237.255 where: short stacking energy: -112.920 Base-Backbone interact. energy: -0.273 local terms energy: -122.768884 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -35.191 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -356.584286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.584286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.821753 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -115.573 Base-Backbone interact. energy: -0.402 local terms energy: -114.293135 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -37.272 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: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -465.035363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.035363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.153314 (E_RNA) where: Base-Base interactions energy: -315.723 where: short stacking energy: -137.685 Base-Backbone interact. energy: -0.256 local terms energy: -149.174536 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -40.374 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -466.060235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.060235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.725961 (E_RNA) where: Base-Base interactions energy: -321.249 where: short stacking energy: -144.740 Base-Backbone interact. energy: -0.638 local terms energy: -145.839301 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -42.034 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -461.489892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.489892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.784436 (E_RNA) where: Base-Base interactions energy: -323.217 where: short stacking energy: -134.953 Base-Backbone interact. energy: -0.066 local terms energy: -138.501482 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -37.566 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -453.268447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.268447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.610693 (E_RNA) where: Base-Base interactions energy: -324.189 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.129 local terms energy: -129.292487 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -38.120 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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -444.801512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.801512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.124313 (E_RNA) where: Base-Base interactions energy: -308.331 where: short stacking energy: -136.867 Base-Backbone interact. energy: -1.179 local terms energy: -135.614426 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -414.472302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.472302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.521034 (E_RNA) where: Base-Base interactions energy: -279.292 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.050 local terms energy: -135.178533 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -37.024 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -372.268711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.268711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.636841 (E_RNA) where: Base-Base interactions energy: -248.329 where: short stacking energy: -109.988 Base-Backbone interact. energy: -1.068 local terms energy: -124.240250 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -31.298 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -364.101661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.101661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.241536 (E_RNA) where: Base-Base interactions energy: -251.735 where: short stacking energy: -111.454 Base-Backbone interact. energy: -0.091 local terms energy: -112.415107 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -28.534 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: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -377.066629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.066629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.547603 (E_RNA) where: Base-Base interactions energy: -251.658 where: short stacking energy: -116.812 Base-Backbone interact. energy: -0.601 local terms energy: -125.288732 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -33.647 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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -352.619654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.619654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.948233 (E_RNA) where: Base-Base interactions energy: -246.051 where: short stacking energy: -107.820 Base-Backbone interact. energy: 0.176 local terms energy: -107.073115 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -479.410592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.410592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.569132 (E_RNA) where: Base-Base interactions energy: -331.059 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.452 local terms energy: -148.058429 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -41.537 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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -466.307101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.307101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.515120 (E_RNA) where: Base-Base interactions energy: -315.417 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.209 local terms energy: -151.888656 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -42.485 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: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -468.918804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.918804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.137269 (E_RNA) where: Base-Base interactions energy: -330.959 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.908 local terms energy: -137.270348 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -37.885 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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -466.931694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.931694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.174052 (E_RNA) where: Base-Base interactions energy: -324.195 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.061 local terms energy: -142.918429 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -37.317 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: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -451.410325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.410325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.502419 (E_RNA) where: Base-Base interactions energy: -309.879 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.437 local terms energy: -141.186773 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -39.410 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -418.741207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.741207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.923220 (E_RNA) where: Base-Base interactions energy: -285.967 where: short stacking energy: -130.958 Base-Backbone interact. energy: -0.079 local terms energy: -132.877453 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -380.729068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.729068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.104290 (E_RNA) where: Base-Base interactions energy: -250.046 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.691 local terms energy: -130.367164 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -39.609 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: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -396.267087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.267087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.433807 (E_RNA) where: Base-Base interactions energy: -258.003 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.039 local terms energy: -138.392420 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -41.017 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -372.138787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.138787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.526322 (E_RNA) where: Base-Base interactions energy: -251.538 where: short stacking energy: -106.886 Base-Backbone interact. energy: -0.812 local terms energy: -120.176346 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -35.343 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: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -365.917730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.917730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.642917 (E_RNA) where: Base-Base interactions energy: -255.028 where: short stacking energy: -109.324 Base-Backbone interact. energy: -0.593 local terms energy: -111.022107 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -485.693110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.693110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.404014 (E_RNA) where: Base-Base interactions energy: -333.925 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.750 local terms energy: -152.729385 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -457.900016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.900016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.527316 (E_RNA) where: Base-Base interactions energy: -308.231 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.086 local terms energy: -151.210253 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -45.004 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -450.843683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.843683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.036519 (E_RNA) where: Base-Base interactions energy: -314.083 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.019 local terms energy: -137.934251 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -44.806 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: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -428.531077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.531077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.682504 (E_RNA) where: Base-Base interactions energy: -293.256 where: short stacking energy: -137.472 Base-Backbone interact. energy: -0.129 local terms energy: -135.297495 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -441.839362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.839362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.951236 (E_RNA) where: Base-Base interactions energy: -312.798 where: short stacking energy: -134.490 Base-Backbone interact. energy: -0.605 local terms energy: -128.547870 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -40.267 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: 47 Temperature: 1.150000 Total energy: -413.346932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.346932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.679425 (E_RNA) where: Base-Base interactions energy: -283.052 where: short stacking energy: -135.295 Base-Backbone interact. energy: -0.374 local terms energy: -130.253811 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -425.463842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.463842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.542675 (E_RNA) where: Base-Base interactions energy: -291.504 where: short stacking energy: -129.337 Base-Backbone interact. energy: -1.683 local terms energy: -132.355765 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.248 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: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -398.102879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.102879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.399376 (E_RNA) where: Base-Base interactions energy: -270.688 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.070 local terms energy: -127.641508 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -364.777080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.777080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.838558 (E_RNA) where: Base-Base interactions energy: -264.381 where: short stacking energy: -112.865 Base-Backbone interact. energy: 0.858 local terms energy: -101.315449 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -355.042771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.042771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.171657 (E_RNA) where: Base-Base interactions energy: -237.268 where: short stacking energy: -107.325 Base-Backbone interact. energy: -0.143 local terms energy: -117.760371 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -471.920008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.920008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.115124 (E_RNA) where: Base-Base interactions energy: -320.828 where: short stacking energy: -132.554 Base-Backbone interact. energy: -0.756 local terms energy: -152.531186 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -457.900383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.900383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.178403 (E_RNA) where: Base-Base interactions energy: -310.124 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.175 local terms energy: -147.879266 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -43.625 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -460.117571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.117571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.380757 (E_RNA) where: Base-Base interactions energy: -305.035 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.004 local terms energy: -156.341865 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -438.911451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.911451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.171754 (E_RNA) where: Base-Base interactions energy: -306.371 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.367 local terms energy: -132.434370 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -423.334077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.334077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.515883 (E_RNA) where: Base-Base interactions energy: -280.098 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.002 local terms energy: -143.416434 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -413.256801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.256801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.606025 (E_RNA) where: Base-Base interactions energy: -288.032 where: short stacking energy: -127.845 Base-Backbone interact. energy: -0.165 local terms energy: -126.408394 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -415.248520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.248520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.714821 (E_RNA) where: Base-Base interactions energy: -278.209 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.354 local terms energy: -137.152208 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -44.415 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: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -385.064290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.064290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.363257 (E_RNA) where: Base-Base interactions energy: -260.053 where: short stacking energy: -118.107 Base-Backbone interact. energy: -1.296 local terms energy: -124.014243 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -355.688326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.688326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.844266 (E_RNA) where: Base-Base interactions energy: -246.865 where: short stacking energy: -95.321 Base-Backbone interact. energy: -0.415 local terms energy: -108.563958 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -23.191 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: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -349.017817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.017817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.983449 (E_RNA) where: Base-Base interactions energy: -229.740 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.026 local terms energy: -120.218304 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -29.898 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: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -474.368883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.368883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301714 (E_RNA) where: Base-Base interactions energy: -332.439 where: short stacking energy: -136.294 Base-Backbone interact. energy: -0.029 local terms energy: -143.833223 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -41.418 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -462.497126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.497126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.215334 (E_RNA) where: Base-Base interactions energy: -318.467 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.520 local terms energy: -145.228304 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.687 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -446.029988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.029988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.069642 (E_RNA) where: Base-Base interactions energy: -295.809 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.004 local terms energy: -150.256553 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -438.452642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.452642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.671246 (E_RNA) where: Base-Base interactions energy: -291.973 where: short stacking energy: -132.827 Base-Backbone interact. energy: 0.218 local terms energy: -147.916119 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -434.181016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.181016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.655279 (E_RNA) where: Base-Base interactions energy: -297.224 where: short stacking energy: -133.710 Base-Backbone interact. energy: -0.107 local terms energy: -137.324019 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -399.089148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.089148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.382175 (E_RNA) where: Base-Base interactions energy: -267.290 where: short stacking energy: -128.961 Base-Backbone interact. energy: -0.047 local terms energy: -132.044565 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -403.262088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.262088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.629258 (E_RNA) where: Base-Base interactions energy: -270.780 where: short stacking energy: -125.691 Base-Backbone interact. energy: -0.994 local terms energy: -131.854420 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -374.185258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.185258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.381040 (E_RNA) where: Base-Base interactions energy: -258.334 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.549 local terms energy: -115.498627 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -25.454 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -372.072363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.072363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.823111 (E_RNA) where: Base-Base interactions energy: -249.838 where: short stacking energy: -122.409 Base-Backbone interact. energy: -0.124 local terms energy: -122.861206 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -354.748115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.748115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.349377 (E_RNA) where: Base-Base interactions energy: -241.493 where: short stacking energy: -112.540 Base-Backbone interact. energy: -1.181 local terms energy: -113.676143 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -33.434 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: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -476.771761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.771761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.003956 (E_RNA) where: Base-Base interactions energy: -328.908 where: short stacking energy: -141.091 Base-Backbone interact. energy: -0.355 local terms energy: -147.740620 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -40.655 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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -464.441990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.441990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.279934 (E_RNA) where: Base-Base interactions energy: -311.441 where: short stacking energy: -133.832 Base-Backbone interact. energy: -0.042 local terms energy: -153.796745 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -44.964 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: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -454.943918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.943918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.593162 (E_RNA) where: Base-Base interactions energy: -308.121 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.301 local terms energy: -148.171315 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -446.001713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.001713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.030942 (E_RNA) where: Base-Base interactions energy: -307.397 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.507 local terms energy: -140.126913 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -429.944886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.944886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.115331 (E_RNA) where: Base-Base interactions energy: -293.142 where: short stacking energy: -137.288 Base-Backbone interact. energy: -0.654 local terms energy: -136.319568 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -415.324838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.324838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.665269 (E_RNA) where: Base-Base interactions energy: -281.394 where: short stacking energy: -128.211 Base-Backbone interact. energy: -0.007 local terms energy: -134.264379 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -42.259 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: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -382.950893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.950893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.326894 (E_RNA) where: Base-Base interactions energy: -263.524 where: short stacking energy: -116.358 Base-Backbone interact. energy: 0.253 local terms energy: -120.056537 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -30.569 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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -380.207121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.207121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.385045 (E_RNA) where: Base-Base interactions energy: -264.194 where: short stacking energy: -113.694 Base-Backbone interact. energy: -0.446 local terms energy: -115.745321 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -346.448132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.448132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.888166 (E_RNA) where: Base-Base interactions energy: -227.824 where: short stacking energy: -109.071 Base-Backbone interact. energy: 0.050 local terms energy: -119.113998 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -348.812688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.812688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.291531 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.518 local terms energy: -121.424914 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -31.898 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: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -474.833081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.833081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.966921 (E_RNA) where: Base-Base interactions energy: -320.160 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.390 local terms energy: -154.416835 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -455.938634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.938634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.392235 (E_RNA) where: Base-Base interactions energy: -310.429 where: short stacking energy: -146.134 Base-Backbone interact. energy: -0.033 local terms energy: -146.930132 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -448.830475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.830475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.970542 (E_RNA) where: Base-Base interactions energy: -320.900 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.044 local terms energy: -129.026403 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -455.590439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.590439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.666855 (E_RNA) where: Base-Base interactions energy: -311.359 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.244 local terms energy: -144.063915 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -44.635 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: 51 Temperature: 1.100000 Total energy: -427.274117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.274117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.505717 (E_RNA) where: Base-Base interactions energy: -285.237 where: short stacking energy: -125.105 Base-Backbone interact. energy: -0.916 local terms energy: -141.352136 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -411.610365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.610365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.223291 (E_RNA) where: Base-Base interactions energy: -270.960 where: short stacking energy: -118.723 Base-Backbone interact. energy: -0.153 local terms energy: -141.110810 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -364.912846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.912846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.954245 (E_RNA) where: Base-Base interactions energy: -250.975 where: short stacking energy: -112.220 Base-Backbone interact. energy: 1.029 local terms energy: -115.007715 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -402.117583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.117583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.639973 (E_RNA) where: Base-Base interactions energy: -273.539 where: short stacking energy: -130.423 Base-Backbone interact. energy: -0.694 local terms energy: -128.407326 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -355.123130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.123130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.559250 (E_RNA) where: Base-Base interactions energy: -245.094 where: short stacking energy: -101.709 Base-Backbone interact. energy: -0.550 local terms energy: -110.915523 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -27.307 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -351.714470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.714470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.973235 (E_RNA) where: Base-Base interactions energy: -243.315 where: short stacking energy: -108.370 Base-Backbone interact. energy: -0.517 local terms energy: -108.141739 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -484.613750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.613750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.794987 (E_RNA) where: Base-Base interactions energy: -329.461 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.028 local terms energy: -155.306348 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -41.078 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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -463.720948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.720948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.885068 (E_RNA) where: Base-Base interactions energy: -318.809 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.035 local terms energy: -146.040934 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -450.859388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.859388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.738299 (E_RNA) where: Base-Base interactions energy: -301.122 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.012 local terms energy: -150.605212 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -41.695 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -438.368760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.368760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.473513 (E_RNA) where: Base-Base interactions energy: -292.387 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.918 local terms energy: -145.168382 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -39.534 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -410.076228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.076228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.334988 (E_RNA) where: Base-Base interactions energy: -278.950 where: short stacking energy: -132.890 Base-Backbone interact. energy: -0.465 local terms energy: -130.919684 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -36.310 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -424.975541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.975541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.132763 (E_RNA) where: Base-Base interactions energy: -295.330 where: short stacking energy: -131.519 Base-Backbone interact. energy: -0.398 local terms energy: -129.404117 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -40.210 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: 52 Temperature: 1.200000 Total energy: -423.720347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.720347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.795924 (E_RNA) where: Base-Base interactions energy: -280.301 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.028 local terms energy: -144.466741 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -372.831634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.831634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.040109 (E_RNA) where: Base-Base interactions energy: -258.906 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.240 local terms energy: -113.894687 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -352.241261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.241261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.374993 (E_RNA) where: Base-Base interactions energy: -235.549 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.329 local terms energy: -116.497738 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -29.391 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -342.215907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.215907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.312568 (E_RNA) where: Base-Base interactions energy: -236.809 where: short stacking energy: -109.064 Base-Backbone interact. energy: -0.419 local terms energy: -105.084318 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -480.392198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.392198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.686592 (E_RNA) where: Base-Base interactions energy: -333.126 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.101 local terms energy: -147.460244 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -40.779 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -463.537226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.537226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.028658 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.370 local terms energy: -143.836235 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -48.282 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: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -467.226132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.226132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.282476 (E_RNA) where: Base-Base interactions energy: -324.827 where: short stacking energy: -144.417 Base-Backbone interact. energy: -1.011 local terms energy: -141.444984 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -441.159901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.159901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.902820 (E_RNA) where: Base-Base interactions energy: -297.789 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.018 local terms energy: -144.096339 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -433.648656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.648656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.751773 (E_RNA) where: Base-Base interactions energy: -290.809 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.221 local terms energy: -142.721746 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -41.442 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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -419.303077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.303077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.610460 (E_RNA) where: Base-Base interactions energy: -282.208 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.228 local terms energy: -137.174058 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -416.843997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.843997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.305821 (E_RNA) where: Base-Base interactions energy: -288.502 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.015 local terms energy: -128.788190 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -39.287 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: 53 Temperature: 1.250000 Total energy: -361.920253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.920253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.236226 (E_RNA) where: Base-Base interactions energy: -241.041 where: short stacking energy: -110.621 Base-Backbone interact. energy: -0.587 local terms energy: -122.608861 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -349.832691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.832691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.144383 (E_RNA) where: Base-Base interactions energy: -228.124 where: short stacking energy: -104.948 Base-Backbone interact. energy: -1.882 local terms energy: -120.138435 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -351.541973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.541973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.826399 (E_RNA) where: Base-Base interactions energy: -238.663 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.336 local terms energy: -112.827791 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -469.069905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.069905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933815 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.823 local terms energy: -150.880521 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -43.932 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: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -476.385261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.385261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.464768 (E_RNA) where: Base-Base interactions energy: -333.912 where: short stacking energy: -141.754 Base-Backbone interact. energy: 0.213 local terms energy: -142.765420 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -448.568352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.568352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.664579 (E_RNA) where: Base-Base interactions energy: -306.975 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.762 local terms energy: -140.928088 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -443.648474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.648474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.791227 (E_RNA) where: Base-Base interactions energy: -307.421 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.349 local terms energy: -136.021322 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -443.854882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.854882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.341259 (E_RNA) where: Base-Base interactions energy: -308.766 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.496 local terms energy: -137.079700 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -398.549958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.549958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.771334 (E_RNA) where: Base-Base interactions energy: -272.564 where: short stacking energy: -124.451 Base-Backbone interact. energy: -0.295 local terms energy: -125.912456 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -34.688 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: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -394.337371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.337371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.555330 (E_RNA) where: Base-Base interactions energy: -269.284 where: short stacking energy: -128.835 Base-Backbone interact. energy: -0.221 local terms energy: -125.050972 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -407.499475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.499475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.369312 (E_RNA) where: Base-Base interactions energy: -272.091 where: short stacking energy: -136.871 Base-Backbone interact. energy: -0.085 local terms energy: -136.193375 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -361.124591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.124591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.556214 (E_RNA) where: Base-Base interactions energy: -245.280 where: short stacking energy: -121.665 Base-Backbone interact. energy: -0.097 local terms energy: -116.179011 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -344.644269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.644269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.187193 (E_RNA) where: Base-Base interactions energy: -228.129 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.969 local terms energy: -116.088472 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -465.276008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.276008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.962601 (E_RNA) where: Base-Base interactions energy: -320.837 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.153 local terms energy: -146.973069 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -479.792431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.792431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.138364 (E_RNA) where: Base-Base interactions energy: -328.616 where: short stacking energy: -141.781 Base-Backbone interact. energy: -1.535 local terms energy: -149.987967 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -452.193573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.193573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.375508 (E_RNA) where: Base-Base interactions energy: -305.310 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.061 local terms energy: -147.005037 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -446.867196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.867196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.270977 (E_RNA) where: Base-Base interactions energy: -307.516 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.995 local terms energy: -138.759630 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -37.653 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -441.314609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.314609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.694562 (E_RNA) where: Base-Base interactions energy: -293.825 where: short stacking energy: -133.651 Base-Backbone interact. energy: -1.051 local terms energy: -146.818577 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -38.439 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: 55 Temperature: 1.150000 Total energy: -413.302603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.302603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.492757 (E_RNA) where: Base-Base interactions energy: -276.829 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.276 local terms energy: -138.387293 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -375.537232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.537232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.958968 (E_RNA) where: Base-Base interactions energy: -244.053 where: short stacking energy: -108.787 Base-Backbone interact. energy: -0.104 local terms energy: -132.801936 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -34.898 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -372.676075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.925918 (E_RNA) where: Base-Base interactions energy: -243.827 where: short stacking energy: -119.824 Base-Backbone interact. energy: -0.049 local terms energy: -129.050726 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -34.012 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: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -383.668514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.668514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.876223 (E_RNA) where: Base-Base interactions energy: -264.128 where: short stacking energy: -130.984 Base-Backbone interact. energy: 0.193 local terms energy: -119.940904 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -37.438 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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -340.849960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.849960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.597599 (E_RNA) where: Base-Base interactions energy: -225.326 where: short stacking energy: -100.126 Base-Backbone interact. energy: -0.497 local terms energy: -115.774959 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -472.575172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.575172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.813283 (E_RNA) where: Base-Base interactions energy: -323.089 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.014 local terms energy: -150.709720 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -476.740580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.740580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.130907 (E_RNA) where: Base-Base interactions energy: -327.866 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.653 local terms energy: -148.611516 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -40.053 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -473.097463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.097463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.242356 (E_RNA) where: Base-Base interactions energy: -332.027 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.090 local terms energy: -141.124922 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -39.629 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -446.174580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.174580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.521198 (E_RNA) where: Base-Base interactions energy: -302.920 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.418 local terms energy: -143.182643 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -423.976618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.976618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.192399 (E_RNA) where: Base-Base interactions energy: -288.558 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.079 local terms energy: -135.555019 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -43.546 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -429.613365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.613365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.648620 (E_RNA) where: Base-Base interactions energy: -292.017 where: short stacking energy: -132.106 Base-Backbone interact. energy: 0.299 local terms energy: -137.930406 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -384.325006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.325006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.342977 (E_RNA) where: Base-Base interactions energy: -258.953 where: short stacking energy: -110.639 Base-Backbone interact. energy: -0.168 local terms energy: -126.221355 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -373.821567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.821567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.966430 (E_RNA) where: Base-Base interactions energy: -246.469 where: short stacking energy: -99.947 Base-Backbone interact. energy: 0.873 local terms energy: -128.370527 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -31.137 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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -336.969603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.969603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.464951 (E_RNA) where: Base-Base interactions energy: -231.640 where: short stacking energy: -103.888 Base-Backbone interact. energy: 1.899 local terms energy: -107.723853 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -361.363582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.363582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.804483 (E_RNA) where: Base-Base interactions energy: -243.861 where: short stacking energy: -116.148 Base-Backbone interact. energy: -0.307 local terms energy: -117.636807 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -31.868 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: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -462.366026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.366026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.702863 (E_RNA) where: Base-Base interactions energy: -311.750 where: short stacking energy: -148.813 Base-Backbone interact. energy: -0.431 local terms energy: -150.521999 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -470.146648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.146648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.237253 (E_RNA) where: Base-Base interactions energy: -327.661 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.411 local terms energy: -142.165161 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -42.671 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: 57 Temperature: 1.000000 Total energy: -465.506647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.506647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.609654 (E_RNA) where: Base-Base interactions energy: -324.833 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.309 local terms energy: -140.467884 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -40.238 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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -438.375016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.375016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.519271 (E_RNA) where: Base-Base interactions energy: -300.583 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.202 local terms energy: -137.734119 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -437.493862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.493862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.285097 (E_RNA) where: Base-Base interactions energy: -309.040 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.186 local terms energy: -129.059314 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -405.250679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.250679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.448347 (E_RNA) where: Base-Base interactions energy: -280.638 where: short stacking energy: -118.831 Base-Backbone interact. energy: -0.368 local terms energy: -124.442569 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -35.858 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -376.481564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.481564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.039762 (E_RNA) where: Base-Base interactions energy: -248.060 where: short stacking energy: -102.544 Base-Backbone interact. energy: -0.489 local terms energy: -128.491402 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -35.234 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -375.488382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.488382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.229832 (E_RNA) where: Base-Base interactions energy: -256.891 where: short stacking energy: -116.976 Base-Backbone interact. energy: 0.041 local terms energy: -120.380212 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -344.204180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.204180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.232313 (E_RNA) where: Base-Base interactions energy: -227.067 where: short stacking energy: -111.276 Base-Backbone interact. energy: -0.311 local terms energy: -117.854588 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -338.363885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.363885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.883858 (E_RNA) where: Base-Base interactions energy: -224.740 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.280 local terms energy: -113.863759 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -29.141 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: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -474.748360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.748360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.351221 (E_RNA) where: Base-Base interactions energy: -326.656 where: short stacking energy: -134.004 Base-Backbone interact. energy: 0.155 local terms energy: -148.850315 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -40.355 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: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -446.661668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.661668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.936160 (E_RNA) where: Base-Base interactions energy: -306.996 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.647 local terms energy: -139.293546 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -459.636145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.636145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.703687 (E_RNA) where: Base-Base interactions energy: -312.994 where: short stacking energy: -137.861 Base-Backbone interact. energy: 1.603 local terms energy: -148.313183 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -447.084803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.084803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.170837 (E_RNA) where: Base-Base interactions energy: -304.343 where: short stacking energy: -135.936 Base-Backbone interact. energy: -0.424 local terms energy: -142.403748 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -42.359 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: 58 Temperature: 1.100000 Total energy: -450.139718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.139718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.677879 (E_RNA) where: Base-Base interactions energy: -305.515 where: short stacking energy: -145.085 Base-Backbone interact. energy: 0.093 local terms energy: -145.255278 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -43.163 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -437.100133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.100133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.976934 (E_RNA) where: Base-Base interactions energy: -303.719 where: short stacking energy: -124.984 Base-Backbone interact. energy: -0.281 local terms energy: -133.976938 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -35.295 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: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -417.478150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.478150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.548560 (E_RNA) where: Base-Base interactions energy: -285.965 where: short stacking energy: -130.459 Base-Backbone interact. energy: -0.488 local terms energy: -131.095883 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -377.719420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.719420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.228803 (E_RNA) where: Base-Base interactions energy: -255.397 where: short stacking energy: -114.557 Base-Backbone interact. energy: -0.121 local terms energy: -122.710778 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -378.369411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.369411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.193730 (E_RNA) where: Base-Base interactions energy: -243.044 where: short stacking energy: -116.193 Base-Backbone interact. energy: 0.231 local terms energy: -136.380409 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -341.711478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.711478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.251093 (E_RNA) where: Base-Base interactions energy: -223.195 where: short stacking energy: -108.493 Base-Backbone interact. energy: -0.174 local terms energy: -118.881354 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -33.289 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: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -487.728124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.728124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.939977 (E_RNA) where: Base-Base interactions energy: -341.626 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.370 local terms energy: -145.943432 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -454.801510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.801510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.969091 (E_RNA) where: Base-Base interactions energy: -306.522 where: short stacking energy: -148.258 Base-Backbone interact. energy: -0.046 local terms energy: -148.400860 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -44.467 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -460.954622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.954622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.163944 (E_RNA) where: Base-Base interactions energy: -324.395 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.294 local terms energy: -136.474797 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -443.149076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.149076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.400989 (E_RNA) where: Base-Base interactions energy: -303.041 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.740 local terms energy: -139.620757 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -38.965 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -450.638009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.638009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.891143 (E_RNA) where: Base-Base interactions energy: -307.610 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.127 local terms energy: -143.154158 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -441.364750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.364750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.534323 (E_RNA) where: Base-Base interactions energy: -308.448 where: short stacking energy: -118.661 Base-Backbone interact. energy: -1.779 local terms energy: -131.306681 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -397.499114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.499114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.029839 (E_RNA) where: Base-Base interactions energy: -265.186 where: short stacking energy: -125.402 Base-Backbone interact. energy: -0.650 local terms energy: -132.194271 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -366.721680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.721680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.032915 (E_RNA) where: Base-Base interactions energy: -245.403 where: short stacking energy: -109.487 Base-Backbone interact. energy: -0.684 local terms energy: -120.945374 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -357.173499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.173499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.159824 (E_RNA) where: Base-Base interactions energy: -235.207 where: short stacking energy: -94.242 Base-Backbone interact. energy: -0.372 local terms energy: -122.581286 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -29.249 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: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -350.423039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.423039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.913266 (E_RNA) where: Base-Base interactions energy: -226.016 where: short stacking energy: -100.333 Base-Backbone interact. energy: 0.030 local terms energy: -124.926961 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -38.432 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -490.452151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.452151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.696180 (E_RNA) where: Base-Base interactions energy: -335.280 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.250 local terms energy: -155.166184 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -455.582939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.582939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.843965 (E_RNA) where: Base-Base interactions energy: -304.387 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.049 local terms energy: -151.407686 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -461.826785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.826785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.884835 (E_RNA) where: Base-Base interactions energy: -315.943 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.713 local terms energy: -145.229108 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -40.298 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -443.319573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.319573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.789312 (E_RNA) where: Base-Base interactions energy: -307.614 where: short stacking energy: -126.115 Base-Backbone interact. energy: -0.239 local terms energy: -137.936432 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -439.169667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.169667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.481783 (E_RNA) where: Base-Base interactions energy: -298.549 where: short stacking energy: -146.256 Base-Backbone interact. energy: -1.284 local terms energy: -139.649382 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -47.214 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -413.348571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.348571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.597159 (E_RNA) where: Base-Base interactions energy: -283.811 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.208 local terms energy: -129.577534 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -31.658 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -396.900008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.900008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.310357 (E_RNA) where: Base-Base interactions energy: -263.884 where: short stacking energy: -137.632 Base-Backbone interact. energy: -0.227 local terms energy: -133.199047 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -44.059 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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -394.783529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.783529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.018930 (E_RNA) where: Base-Base interactions energy: -289.575 where: short stacking energy: -120.982 Base-Backbone interact. energy: -0.894 local terms energy: -104.550721 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -28.672 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: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -363.628725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.628725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.723444 (E_RNA) where: Base-Base interactions energy: -249.848 where: short stacking energy: -112.705 Base-Backbone interact. energy: -1.677 local terms energy: -112.197811 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -358.377234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.377234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.831977 (E_RNA) where: Base-Base interactions energy: -247.325 where: short stacking energy: -116.015 Base-Backbone interact. energy: -1.322 local terms energy: -110.184887 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -489.348427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.348427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.457453 (E_RNA) where: Base-Base interactions energy: -346.004 where: short stacking energy: -147.990 Base-Backbone interact. energy: 0.012 local terms energy: -143.464696 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -40.429 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: 61 Temperature: 0.950000 Total energy: -475.211916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.211916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.274188 (E_RNA) where: Base-Base interactions energy: -333.047 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.451 local terms energy: -141.775965 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -457.106790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.106790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.185977 (E_RNA) where: Base-Base interactions energy: -306.735 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.018 local terms energy: -150.433009 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -426.178542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.178542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.286859 (E_RNA) where: Base-Base interactions energy: -292.417 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.004 local terms energy: -133.865105 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -40.582 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -442.831769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.831769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.463614 (E_RNA) where: Base-Base interactions energy: -308.023 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.464 local terms energy: -135.976364 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -403.031363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.031363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.347435 (E_RNA) where: Base-Base interactions energy: -277.808 where: short stacking energy: -128.520 Base-Backbone interact. energy: -0.121 local terms energy: -127.418266 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -378.848234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.848234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.765550 (E_RNA) where: Base-Base interactions energy: -265.414 where: short stacking energy: -117.218 Base-Backbone interact. energy: 0.532 local terms energy: -114.883449 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -35.269 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -370.993514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.993514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.895531 (E_RNA) where: Base-Base interactions energy: -262.532 where: short stacking energy: -122.106 Base-Backbone interact. energy: -0.196 local terms energy: -110.167510 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -356.517497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.517497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.722552 (E_RNA) where: Base-Base interactions energy: -231.984 where: short stacking energy: -113.367 Base-Backbone interact. energy: -0.797 local terms energy: -123.941624 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -33.963 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -355.524194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.524194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.745880 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -92.781 Base-Backbone interact. energy: 4.038 local terms energy: -127.178308 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -29.029 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: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -474.899812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.899812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.056699 (E_RNA) where: Base-Base interactions energy: -318.216 where: short stacking energy: -132.799 Base-Backbone interact. energy: -1.082 local terms energy: -155.758265 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -478.084008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.084008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.263331 (E_RNA) where: Base-Base interactions energy: -327.834 where: short stacking energy: -142.005 Base-Backbone interact. energy: 1.187 local terms energy: -151.616846 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -458.215714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.215714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.929479 (E_RNA) where: Base-Base interactions energy: -311.533 where: short stacking energy: -151.983 Base-Backbone interact. energy: 0.149 local terms energy: -148.545339 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -439.741102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.741102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.477905 (E_RNA) where: Base-Base interactions energy: -295.915 where: short stacking energy: -135.652 Base-Backbone interact. energy: 0.325 local terms energy: -145.887852 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -39.927 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: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -437.505652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.505652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.473139 (E_RNA) where: Base-Base interactions energy: -304.696 where: short stacking energy: -119.905 Base-Backbone interact. energy: -0.127 local terms energy: -134.649818 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -392.261257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.261257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.224372 (E_RNA) where: Base-Base interactions energy: -270.716 where: short stacking energy: -131.988 Base-Backbone interact. energy: 1.365 local terms energy: -125.873929 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -377.085260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.085260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.466061 (E_RNA) where: Base-Base interactions energy: -256.644 where: short stacking energy: -116.149 Base-Backbone interact. energy: -0.371 local terms energy: -120.451539 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -38.538 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: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -359.280427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.280427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.436466 (E_RNA) where: Base-Base interactions energy: -235.936 where: short stacking energy: -111.011 Base-Backbone interact. energy: 0.073 local terms energy: -123.572976 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -27.014 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -413.175985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.175985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.255539 (E_RNA) where: Base-Base interactions energy: -287.465 where: short stacking energy: -128.510 Base-Backbone interact. energy: -0.341 local terms energy: -126.448967 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -354.100075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.100075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.141280 (E_RNA) where: Base-Base interactions energy: -241.940 where: short stacking energy: -112.249 Base-Backbone interact. energy: -1.036 local terms energy: -113.164493 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -479.394845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.394845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.450000 (E_RNA) where: Base-Base interactions energy: -328.965 where: short stacking energy: -142.813 Base-Backbone interact. energy: -1.051 local terms energy: -149.434435 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -41.876 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -466.336170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.336170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.424999 (E_RNA) where: Base-Base interactions energy: -318.841 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.006 local terms energy: -147.578767 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -461.187623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.187623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.444268 (E_RNA) where: Base-Base interactions energy: -319.449 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.546 local terms energy: -141.448697 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -441.450922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.450922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.800454 (E_RNA) where: Base-Base interactions energy: -303.593 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.312 local terms energy: -137.895299 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -425.655561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.655561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.242026 (E_RNA) where: Base-Base interactions energy: -295.859 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.473 local terms energy: -129.910333 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -389.592213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.592213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.872628 (E_RNA) where: Base-Base interactions energy: -267.581 where: short stacking energy: -118.771 Base-Backbone interact. energy: -0.080 local terms energy: -122.211872 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -379.166159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.166159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.418381 (E_RNA) where: Base-Base interactions energy: -247.982 where: short stacking energy: -108.531 Base-Backbone interact. energy: -0.122 local terms energy: -131.315050 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -31.645 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: 63 Temperature: 1.250000 Total energy: -397.406112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.406112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.924555 (E_RNA) where: Base-Base interactions energy: -286.441 where: short stacking energy: -133.091 Base-Backbone interact. energy: -0.191 local terms energy: -111.293432 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -354.247440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.247440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.006259 (E_RNA) where: Base-Base interactions energy: -241.751 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.565 local terms energy: -112.690103 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -350.403024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.403024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.725444 (E_RNA) where: Base-Base interactions energy: -236.501 where: short stacking energy: -109.039 Base-Backbone interact. energy: -0.281 local terms energy: -113.943633 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -33.088 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: 64 Temperature: 0.900000 Total energy: -478.984222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.984222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.050606 (E_RNA) where: Base-Base interactions energy: -332.102 where: short stacking energy: -141.983 Base-Backbone interact. energy: -0.117 local terms energy: -146.831842 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -472.808034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.808034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.881737 (E_RNA) where: Base-Base interactions energy: -327.359 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.667 local terms energy: -144.856463 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -460.881310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.881310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.045775 (E_RNA) where: Base-Base interactions energy: -315.030 where: short stacking energy: -138.129 Base-Backbone interact. energy: 0.092 local terms energy: -146.107578 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -440.795329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.795329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.981806 (E_RNA) where: Base-Base interactions energy: -303.081 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.030 local terms energy: -137.870128 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -427.540221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.540221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.084300 (E_RNA) where: Base-Base interactions energy: -308.067 where: short stacking energy: -133.220 Base-Backbone interact. energy: 1.562 local terms energy: -121.579795 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -412.911933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.911933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.156561 (E_RNA) where: Base-Base interactions energy: -266.550 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.648 local terms energy: -145.958369 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -40.286 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: 64 Temperature: 1.200000 Total energy: -390.939203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.939203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.939203 (E_RNA) where: Base-Base interactions energy: -261.046 where: short stacking energy: -130.787 Base-Backbone interact. energy: -0.075 local terms energy: -129.817785 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -355.062170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.062170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.525789 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.104 local terms energy: -121.491396 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -352.511978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.511978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.341313 (E_RNA) where: Base-Base interactions energy: -236.368 where: short stacking energy: -97.677 Base-Backbone interact. energy: -0.909 local terms energy: -116.064445 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -338.959168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.959168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.446467 (E_RNA) where: Base-Base interactions energy: -234.548 where: short stacking energy: -97.448 Base-Backbone interact. energy: -0.762 local terms energy: -104.136377 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -475.523350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.523350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.749936 (E_RNA) where: Base-Base interactions energy: -328.810 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.882 local terms energy: -146.058847 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -470.454155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.454155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.768480 (E_RNA) where: Base-Base interactions energy: -319.317 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.448 local terms energy: -151.003850 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -43.118 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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -443.828914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.828914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.062674 (E_RNA) where: Base-Base interactions energy: -305.844 where: short stacking energy: -126.141 Base-Backbone interact. energy: -0.464 local terms energy: -137.755377 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -451.320448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.320448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.473212 (E_RNA) where: Base-Base interactions energy: -313.815 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.644 local terms energy: -137.014140 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -439.265715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.265715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.318056 (E_RNA) where: Base-Base interactions energy: -297.117 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.783 local terms energy: -141.418522 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -421.862683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.862683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.347223 (E_RNA) where: Base-Base interactions energy: -286.961 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.270 local terms energy: -135.116260 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -37.131 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: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -399.708312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.708312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.906711 (E_RNA) where: Base-Base interactions energy: -265.187 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.220 local terms energy: -134.499674 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -38.649 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: 65 Temperature: 1.250000 Total energy: -384.947420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.947420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.107513 (E_RNA) where: Base-Base interactions energy: -268.611 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.150 local terms energy: -117.346108 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -30.091 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -358.461800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.461800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.306046 (E_RNA) where: Base-Base interactions energy: -236.170 where: short stacking energy: -108.958 Base-Backbone interact. energy: -1.003 local terms energy: -122.133182 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -343.944900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.944900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.314752 (E_RNA) where: Base-Base interactions energy: -233.879 where: short stacking energy: -102.775 Base-Backbone interact. energy: 1.366 local terms energy: -111.802002 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -31.545 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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -481.725090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.725090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.777123 (E_RNA) where: Base-Base interactions energy: -330.971 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.460 local terms energy: -150.346157 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -42.451 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: 66 Temperature: 0.950000 Total energy: -474.420202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.420202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.449438 (E_RNA) where: Base-Base interactions energy: -330.495 where: short stacking energy: -141.185 Base-Backbone interact. energy: -0.406 local terms energy: -143.547988 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -40.647 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -448.440873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.440873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.536213 (E_RNA) where: Base-Base interactions energy: -307.775 where: short stacking energy: -148.713 Base-Backbone interact. energy: -1.531 local terms energy: -139.229953 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -447.162600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.162600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.245470 (E_RNA) where: Base-Base interactions energy: -302.892 where: short stacking energy: -147.119 Base-Backbone interact. energy: 0.188 local terms energy: -144.541826 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -41.513 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -427.222701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.222701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.604295 (E_RNA) where: Base-Base interactions energy: -284.014 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.078 local terms energy: -143.511980 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -437.128977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.128977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.160665 (E_RNA) where: Base-Base interactions energy: -307.751 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.110 local terms energy: -129.300102 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -398.255255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.255255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.438706 (E_RNA) where: Base-Base interactions energy: -259.495 where: short stacking energy: -127.818 Base-Backbone interact. energy: -0.044 local terms energy: -138.899589 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -363.646752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.646752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.269537 (E_RNA) where: Base-Base interactions energy: -236.053 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.203 local terms energy: -128.013236 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -382.560422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.560422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.493918 (E_RNA) where: Base-Base interactions energy: -270.528 where: short stacking energy: -121.526 Base-Backbone interact. energy: -0.189 local terms energy: -112.776070 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -354.346890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.346890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.926031 (E_RNA) where: Base-Base interactions energy: -245.411 where: short stacking energy: -100.641 Base-Backbone interact. energy: -0.109 local terms energy: -109.406659 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -26.743 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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -473.052970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.052970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.254919 (E_RNA) where: Base-Base interactions energy: -323.315 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.110 local terms energy: -149.830226 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -464.848376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.848376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.103874 (E_RNA) where: Base-Base interactions energy: -305.324 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.004 local terms energy: -159.775482 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.765 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -457.360787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.360787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.529253 (E_RNA) where: Base-Base interactions energy: -314.484 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.224 local terms energy: -142.821872 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -440.651682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.651682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.004524 (E_RNA) where: Base-Base interactions energy: -301.528 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.003 local terms energy: -139.472924 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -44.552 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -426.219288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.219288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.427716 (E_RNA) where: Base-Base interactions energy: -290.265 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.577 local terms energy: -135.585183 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -415.641639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.641639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.153225 (E_RNA) where: Base-Base interactions energy: -278.442 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.165 local terms energy: -137.545921 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -404.003044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.003044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.789988 (E_RNA) where: Base-Base interactions energy: -276.795 where: short stacking energy: -122.093 Base-Backbone interact. energy: -0.448 local terms energy: -129.547487 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -36.196 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: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -405.564203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.564203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.596199 (E_RNA) where: Base-Base interactions energy: -278.003 where: short stacking energy: -118.525 Base-Backbone interact. energy: -0.154 local terms energy: -128.438806 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -322.602914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.602914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.432894 (E_RNA) where: Base-Base interactions energy: -228.686 where: short stacking energy: -97.156 Base-Backbone interact. energy: -0.650 local terms energy: -94.096747 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -24.993 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -351.158171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.158171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.330766 (E_RNA) where: Base-Base interactions energy: -243.653 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.728 local terms energy: -106.949900 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -8.515 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -469.083694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.083694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.440961 (E_RNA) where: Base-Base interactions energy: -316.061 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.323 local terms energy: -153.056814 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -45.033 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: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -465.440376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.440376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.734967 (E_RNA) where: Base-Base interactions energy: -328.461 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.860 local terms energy: -136.414278 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -39.213 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -454.646039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.646039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.983026 (E_RNA) where: Base-Base interactions energy: -305.837 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.476 local terms energy: -148.670400 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -39.522 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -435.991097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.991097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.137217 (E_RNA) where: Base-Base interactions energy: -294.123 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.001 local terms energy: -142.013092 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -42.970 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -432.449083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.449083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.477473 (E_RNA) where: Base-Base interactions energy: -294.843 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.364 local terms energy: -137.270084 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -414.244896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.244896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.710674 (E_RNA) where: Base-Base interactions energy: -287.759 where: short stacking energy: -131.812 Base-Backbone interact. energy: -0.001 local terms energy: -126.951078 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -41.111 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: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -388.370746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.370746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.763880 (E_RNA) where: Base-Base interactions energy: -253.643 where: short stacking energy: -115.779 Base-Backbone interact. energy: -0.298 local terms energy: -134.822569 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -31.991 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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -352.917159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.917159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.173019 (E_RNA) where: Base-Base interactions energy: -232.195 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.207 local terms energy: -120.770661 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -27.422 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: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -347.757212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.757212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.247101 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -104.859 Base-Backbone interact. energy: 0.770 local terms energy: -117.424214 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -354.947866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.947866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.772395 (E_RNA) where: Base-Base interactions energy: -228.311 where: short stacking energy: -98.734 Base-Backbone interact. energy: -0.355 local terms energy: -127.106983 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -473.289092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.289092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.927343 (E_RNA) where: Base-Base interactions energy: -328.562 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.427 local terms energy: -145.938178 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -468.824763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.824763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.879534 (E_RNA) where: Base-Base interactions energy: -321.655 where: short stacking energy: -132.340 Base-Backbone interact. energy: 0.702 local terms energy: -147.926056 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -38.018 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: 69 Temperature: 1.000000 Total energy: -456.313632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.313632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.752063 (E_RNA) where: Base-Base interactions energy: -315.520 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.139 local terms energy: -141.093402 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -442.670062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.670062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.977324 (E_RNA) where: Base-Base interactions energy: -302.861 where: short stacking energy: -142.510 Base-Backbone interact. energy: -0.632 local terms energy: -139.484052 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -428.916070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.916070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.638681 (E_RNA) where: Base-Base interactions energy: -297.257 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.003 local terms energy: -132.378709 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -43.110 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -432.974319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.974319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.355533 (E_RNA) where: Base-Base interactions energy: -289.589 where: short stacking energy: -134.486 Base-Backbone interact. energy: 1.281 local terms energy: -145.047912 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -45.035 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: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -384.975348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.975348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.325683 (E_RNA) where: Base-Base interactions energy: -260.342 where: short stacking energy: -123.992 Base-Backbone interact. energy: -0.415 local terms energy: -124.568537 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -32.905 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -373.087436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.087436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.337209 (E_RNA) where: Base-Base interactions energy: -250.540 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.404 local terms energy: -122.393217 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -32.721 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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -383.209826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.209826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.570702 (E_RNA) where: Base-Base interactions energy: -250.669 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.278 local terms energy: -132.624354 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -332.063268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.063268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.080465 (E_RNA) where: Base-Base interactions energy: -212.904 where: short stacking energy: -102.002 Base-Backbone interact. energy: -0.005 local terms energy: -121.171705 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -465.685227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.685227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.221592 (E_RNA) where: Base-Base interactions energy: -325.429 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.037 local terms energy: -141.756007 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -45.272 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: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -467.110930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.110930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.427187 (E_RNA) where: Base-Base interactions energy: -321.112 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.435 local terms energy: -145.879365 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -452.191045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.191045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.621274 (E_RNA) where: Base-Base interactions energy: -300.334 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.033 local terms energy: -152.253815 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -45.296 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -455.483145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.483145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.811725 (E_RNA) where: Base-Base interactions energy: -316.783 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.287 local terms energy: -138.741460 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -39.901 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: 70 Temperature: 1.100000 Total energy: -437.121020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.121020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.581056 (E_RNA) where: Base-Base interactions energy: -293.756 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.020 local terms energy: -143.804987 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -410.344125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.344125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.506709 (E_RNA) where: Base-Base interactions energy: -276.920 where: short stacking energy: -124.393 Base-Backbone interact. energy: -0.114 local terms energy: -133.472109 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -385.386085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.386085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.847240 (E_RNA) where: Base-Base interactions energy: -260.868 where: short stacking energy: -113.861 Base-Backbone interact. energy: -0.065 local terms energy: -124.913777 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -33.639 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: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -404.745426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.745426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.917854 (E_RNA) where: Base-Base interactions energy: -273.668 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.120 local terms energy: -131.129611 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -332.524561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.524561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.775552 (E_RNA) where: Base-Base interactions energy: -229.897 where: short stacking energy: -103.036 Base-Backbone interact. energy: -0.216 local terms energy: -104.662390 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -363.042149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.042149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.358711 (E_RNA) where: Base-Base interactions energy: -241.302 where: short stacking energy: -112.331 Base-Backbone interact. energy: -1.002 local terms energy: -121.054284 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -35.824 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -476.100223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.100223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.032737 (E_RNA) where: Base-Base interactions energy: -328.694 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.852 local terms energy: -148.487122 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -44.300 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -468.238978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.238978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.457068 (E_RNA) where: Base-Base interactions energy: -324.527 where: short stacking energy: -147.257 Base-Backbone interact. energy: 1.232 local terms energy: -145.161584 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -456.264292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.264292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.298271 (E_RNA) where: Base-Base interactions energy: -307.139 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.517 local terms energy: -148.642210 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -455.163158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.163158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.543970 (E_RNA) where: Base-Base interactions energy: -324.735 where: short stacking energy: -144.042 Base-Backbone interact. energy: 0.142 local terms energy: -130.951575 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -41.176 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -437.228914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.228914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.789154 (E_RNA) where: Base-Base interactions energy: -290.286 where: short stacking energy: -144.079 Base-Backbone interact. energy: -0.033 local terms energy: -147.469988 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -43.656 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -418.940866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.940866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.112797 (E_RNA) where: Base-Base interactions energy: -285.149 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.007 local terms energy: -133.956285 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -41.789 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: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -385.593225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.593225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.937066 (E_RNA) where: Base-Base interactions energy: -256.519 where: short stacking energy: -126.747 Base-Backbone interact. energy: 0.287 local terms energy: -129.705579 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -420.328199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.328199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.581279 (E_RNA) where: Base-Base interactions energy: -286.866 where: short stacking energy: -134.886 Base-Backbone interact. energy: -0.080 local terms energy: -133.635678 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -352.857138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.857138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.027842 (E_RNA) where: Base-Base interactions energy: -238.119 where: short stacking energy: -104.756 Base-Backbone interact. energy: 1.225 local terms energy: -116.133086 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -29.141 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: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -342.073731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.073731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.265507 (E_RNA) where: Base-Base interactions energy: -222.435 where: short stacking energy: -107.189 Base-Backbone interact. energy: -0.913 local terms energy: -118.917849 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -465.390268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.390268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.615613 (E_RNA) where: Base-Base interactions energy: -321.976 where: short stacking energy: -148.040 Base-Backbone interact. energy: -1.101 local terms energy: -142.538608 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -464.172727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.172727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.009384 (E_RNA) where: Base-Base interactions energy: -317.827 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.122 local terms energy: -148.060342 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -44.472 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -451.164349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.164349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.306155 (E_RNA) where: Base-Base interactions energy: -310.820 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.778 local terms energy: -139.708115 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -455.492862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.492862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.670106 (E_RNA) where: Base-Base interactions energy: -315.689 where: short stacking energy: -136.436 Base-Backbone interact. energy: 1.079 local terms energy: -141.060136 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -39.139 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -415.230571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.230571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.339365 (E_RNA) where: Base-Base interactions energy: -280.809 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.448 local terms energy: -134.083093 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -39.097 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -437.829280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.829280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.035328 (E_RNA) where: Base-Base interactions energy: -293.992 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.612 local terms energy: -143.431987 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -430.384511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.384511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.552699 (E_RNA) where: Base-Base interactions energy: -296.732 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.619 local terms energy: -133.202015 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -379.722302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.722302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.142001 (E_RNA) where: Base-Base interactions energy: -246.099 where: short stacking energy: -115.195 Base-Backbone interact. energy: -0.005 local terms energy: -134.037576 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -373.377718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.377718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.092069 (E_RNA) where: Base-Base interactions energy: -250.471 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.735 local terms energy: -123.885880 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -351.218504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.218504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.754313 (E_RNA) where: Base-Base interactions energy: -233.736 where: short stacking energy: -123.134 Base-Backbone interact. energy: -0.106 local terms energy: -117.913120 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -467.879855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.879855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.140208 (E_RNA) where: Base-Base interactions energy: -327.756 where: short stacking energy: -141.986 Base-Backbone interact. energy: -0.376 local terms energy: -140.008452 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -40.021 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -475.818173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.818173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.190465 (E_RNA) where: Base-Base interactions energy: -323.302 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.001 local terms energy: -153.887613 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.119 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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -458.691407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.691407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.878736 (E_RNA) where: Base-Base interactions energy: -305.684 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.012 local terms energy: -153.182884 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -45.568 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -451.339001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.339001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.406235 (E_RNA) where: Base-Base interactions energy: -298.332 where: short stacking energy: -141.852 Base-Backbone interact. energy: -0.056 local terms energy: -153.017922 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -420.375305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.375305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.561525 (E_RNA) where: Base-Base interactions energy: -296.605 where: short stacking energy: -131.503 Base-Backbone interact. energy: 0.473 local terms energy: -124.429933 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -41.769 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -412.853968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.853968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.585263 (E_RNA) where: Base-Base interactions energy: -275.330 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.314 local terms energy: -137.941755 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -40.178 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -416.880884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.880884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.672352 (E_RNA) where: Base-Base interactions energy: -279.278 where: short stacking energy: -125.334 Base-Backbone interact. energy: -1.092 local terms energy: -138.302274 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 1.791 (S_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: 73 Temperature: 1.250000 Total energy: -366.283154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.283154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.728514 (E_RNA) where: Base-Base interactions energy: -237.742 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.337 local terms energy: -128.649239 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -370.344974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.344974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.022536 (E_RNA) where: Base-Base interactions energy: -257.178 where: short stacking energy: -108.293 Base-Backbone interact. energy: -0.715 local terms energy: -113.129177 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -350.247276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.247276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.142378 (E_RNA) where: Base-Base interactions energy: -225.173 where: short stacking energy: -110.576 Base-Backbone interact. energy: 0.084 local terms energy: -126.053777 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -469.238845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.238845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.578475 (E_RNA) where: Base-Base interactions energy: -321.739 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.004 local terms energy: -148.835286 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -46.511 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -472.297456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.297456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.443584 (E_RNA) where: Base-Base interactions energy: -330.966 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.281 local terms energy: -141.196134 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -43.145 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: 74 Temperature: 1.000000 Total energy: -459.164119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.164119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.296404 (E_RNA) where: Base-Base interactions energy: -311.921 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.005 local terms energy: -147.369673 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -41.835 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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -453.884132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.884132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.496426 (E_RNA) where: Base-Base interactions energy: -315.781 where: short stacking energy: -144.014 Base-Backbone interact. energy: 5.638 local terms energy: -144.353756 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -40.485 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: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -425.930055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.930055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.357692 (E_RNA) where: Base-Base interactions energy: -312.982 where: short stacking energy: -129.329 Base-Backbone interact. energy: -0.104 local terms energy: -113.272212 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -34.645 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: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -422.498788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.498788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.964646 (E_RNA) where: Base-Base interactions energy: -299.307 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.068 local terms energy: -124.590217 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -42.834 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -392.904338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.904338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.348353 (E_RNA) where: Base-Base interactions energy: -280.624 where: short stacking energy: -120.652 Base-Backbone interact. energy: -0.126 local terms energy: -113.598363 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 1.444 (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: 74 Temperature: 1.250000 Total energy: -403.628354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.628354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.713528 (E_RNA) where: Base-Base interactions energy: -269.880 where: short stacking energy: -127.972 Base-Backbone interact. energy: -1.022 local terms energy: -132.811008 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -365.942210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.942210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.581364 (E_RNA) where: Base-Base interactions energy: -258.792 where: short stacking energy: -113.006 Base-Backbone interact. energy: 0.076 local terms energy: -107.865292 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -350.132853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.132853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.449408 (E_RNA) where: Base-Base interactions energy: -236.526 where: short stacking energy: -113.840 Base-Backbone interact. energy: -0.099 local terms energy: -113.823766 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -31.957 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: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -476.392475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.392475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.093498 (E_RNA) where: Base-Base interactions energy: -324.309 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.005 local terms energy: -153.779726 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -459.514614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.514614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.542912 (E_RNA) where: Base-Base interactions energy: -310.487 where: short stacking energy: -128.780 Base-Backbone interact. energy: -0.684 local terms energy: -148.372166 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -465.075351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.075351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.668949 (E_RNA) where: Base-Base interactions energy: -323.429 where: short stacking energy: -137.090 Base-Backbone interact. energy: -0.459 local terms energy: -141.781330 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -37.462 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: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -457.156073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.156073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.209875 (E_RNA) where: Base-Base interactions energy: -327.159 where: short stacking energy: -147.293 Base-Backbone interact. energy: 0.231 local terms energy: -130.282227 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -40.106 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: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -436.776047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.776047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.235426 (E_RNA) where: Base-Base interactions energy: -294.835 where: short stacking energy: -143.643 Base-Backbone interact. energy: -0.287 local terms energy: -142.113161 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -409.711275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.711275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.752513 (E_RNA) where: Base-Base interactions energy: -271.628 where: short stacking energy: -133.514 Base-Backbone interact. energy: -0.251 local terms energy: -137.873461 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -408.728416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.728416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.922785 (E_RNA) where: Base-Base interactions energy: -281.919 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.717 local terms energy: -128.287102 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -38.454 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: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -409.683086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.683086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.273914 (E_RNA) where: Base-Base interactions energy: -279.907 where: short stacking energy: -112.542 Base-Backbone interact. energy: 0.055 local terms energy: -130.422114 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -354.096868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.096868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.088087 (E_RNA) where: Base-Base interactions energy: -231.537 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.307 local terms energy: -123.243801 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -351.801291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.801291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.906367 (E_RNA) where: Base-Base interactions energy: -229.604 where: short stacking energy: -106.830 Base-Backbone interact. energy: -0.128 local terms energy: -123.174491 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -34.321 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: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -479.174897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.174897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.219076 (E_RNA) where: Base-Base interactions energy: -326.157 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.341 local terms energy: -152.720805 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -465.738112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.738112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.108910 (E_RNA) where: Base-Base interactions energy: -309.418 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.043 local terms energy: -157.648260 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -44.394 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -457.970873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.970873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.514207 (E_RNA) where: Base-Base interactions energy: -319.335 where: short stacking energy: -135.005 Base-Backbone interact. energy: -0.512 local terms energy: -138.666864 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -40.994 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: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -449.910324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.910324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.968780 (E_RNA) where: Base-Base interactions energy: -304.184 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.598 local terms energy: -145.186184 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -446.201852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.201852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.467448 (E_RNA) where: Base-Base interactions energy: -296.650 where: short stacking energy: -140.304 Base-Backbone interact. energy: -0.484 local terms energy: -149.333219 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -419.147002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.147002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.592562 (E_RNA) where: Base-Base interactions energy: -284.474 where: short stacking energy: -125.867 Base-Backbone interact. energy: -1.109 local terms energy: -134.010046 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -400.215489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.215489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.470613 (E_RNA) where: Base-Base interactions energy: -274.573 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.026 local terms energy: -125.870680 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -405.206161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.206161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.789527 (E_RNA) where: Base-Base interactions energy: -286.040 where: short stacking energy: -122.036 Base-Backbone interact. energy: -0.551 local terms energy: -120.198448 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -360.065334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.065334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.193774 (E_RNA) where: Base-Base interactions energy: -239.998 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.617 local terms energy: -119.578549 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -344.343684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.343684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.669248 (E_RNA) where: Base-Base interactions energy: -229.843 where: short stacking energy: -108.687 Base-Backbone interact. energy: -0.261 local terms energy: -116.564920 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -484.768395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.768395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.909678 (E_RNA) where: Base-Base interactions energy: -330.475 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.009 local terms energy: -154.425781 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -39.467 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -469.281573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.281573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.394214 (E_RNA) where: Base-Base interactions energy: -326.132 where: short stacking energy: -148.480 Base-Backbone interact. energy: -0.021 local terms energy: -145.242024 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -454.333514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.333514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.558725 (E_RNA) where: Base-Base interactions energy: -313.038 where: short stacking energy: -134.800 Base-Backbone interact. energy: -0.400 local terms energy: -141.121299 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -461.042921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.042921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.551058 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.449 local terms energy: -143.485882 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -453.995007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.995007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.237718 (E_RNA) where: Base-Base interactions energy: -313.368 where: short stacking energy: -132.079 Base-Backbone interact. energy: -0.049 local terms energy: -140.820105 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -389.424704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.424704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.423212 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -113.170 Base-Backbone interact. energy: -1.029 local terms energy: -128.455337 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -33.781 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -422.135602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.135602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.286771 (E_RNA) where: Base-Base interactions energy: -297.417 where: short stacking energy: -121.804 Base-Backbone interact. energy: -1.270 local terms energy: -123.600102 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -34.808 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -379.663854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.663854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.901527 (E_RNA) where: Base-Base interactions energy: -261.332 where: short stacking energy: -122.904 Base-Backbone interact. energy: -1.659 local terms energy: -116.910408 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -355.076444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.076444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.376513 (E_RNA) where: Base-Base interactions energy: -238.360 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.429 local terms energy: -116.587575 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -366.013982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.013982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.238104 (E_RNA) where: Base-Base interactions energy: -251.830 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.241 local terms energy: -115.167651 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -37.866 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: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -483.943516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.943516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.999533 (E_RNA) where: Base-Base interactions energy: -335.182 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.096 local terms energy: -148.722062 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -466.616268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.616268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.828066 (E_RNA) where: Base-Base interactions energy: -326.292 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.600 local terms energy: -140.935882 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -449.252117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.252117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.290117 (E_RNA) where: Base-Base interactions energy: -308.883 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.361 local terms energy: -140.045478 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -453.332475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.332475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.568451 (E_RNA) where: Base-Base interactions energy: -314.490 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.265 local terms energy: -138.813519 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -39.960 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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -449.439727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.439727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.739965 (E_RNA) where: Base-Base interactions energy: -315.657 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.117 local terms energy: -133.965577 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -400.344974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.344974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.436821 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -133.057 Base-Backbone interact. energy: -0.219 local terms energy: -138.279240 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -41.825 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -397.525897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.525897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.050430 (E_RNA) where: Base-Base interactions energy: -274.978 where: short stacking energy: -128.515 Base-Backbone interact. energy: -0.094 local terms energy: -122.978081 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -40.914 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -375.505800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.505800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.956954 (E_RNA) where: Base-Base interactions energy: -250.899 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.137 local terms energy: -124.921605 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -364.448060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.448060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.843388 (E_RNA) where: Base-Base interactions energy: -250.094 where: short stacking energy: -124.756 Base-Backbone interact. energy: -0.529 local terms energy: -114.220959 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -33.228 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: 78 Temperature: 1.350000 Total energy: -350.226109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.226109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.584307 (E_RNA) where: Base-Base interactions energy: -236.110 where: short stacking energy: -116.043 Base-Backbone interact. energy: -3.075 local terms energy: -111.399031 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -480.167343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.167343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.233975 (E_RNA) where: Base-Base interactions energy: -328.747 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.541 local terms energy: -150.946217 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -40.397 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -462.803125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.803125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.423698 (E_RNA) where: Base-Base interactions energy: -317.480 where: short stacking energy: -143.253 Base-Backbone interact. energy: -0.292 local terms energy: -145.651313 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -42.952 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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -463.541883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.541883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.307520 (E_RNA) where: Base-Base interactions energy: -321.410 where: short stacking energy: -144.464 Base-Backbone interact. energy: -0.022 local terms energy: -143.875099 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -446.013773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.013773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.266608 (E_RNA) where: Base-Base interactions energy: -302.270 where: short stacking energy: -154.183 Base-Backbone interact. energy: 0.006 local terms energy: -144.003170 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -44.730 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: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -455.338062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.338062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.450936 (E_RNA) where: Base-Base interactions energy: -310.821 where: short stacking energy: -130.687 Base-Backbone interact. energy: -0.172 local terms energy: -144.458189 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -407.204625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.204625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.720883 (E_RNA) where: Base-Base interactions energy: -273.561 where: short stacking energy: -108.243 Base-Backbone interact. energy: 0.367 local terms energy: -136.527184 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -377.681464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.681464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.586404 (E_RNA) where: Base-Base interactions energy: -253.263 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.444 local terms energy: -125.879598 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -371.664895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.664895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.250587 (E_RNA) where: Base-Base interactions energy: -253.881 where: short stacking energy: -102.537 Base-Backbone interact. energy: -0.195 local terms energy: -119.174504 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -29.270 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: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -362.844792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.844792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.876326 (E_RNA) where: Base-Base interactions energy: -261.740 where: short stacking energy: -115.317 Base-Backbone interact. energy: 0.027 local terms energy: -101.162700 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -361.803799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.803799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.264977 (E_RNA) where: Base-Base interactions energy: -248.697 where: short stacking energy: -111.374 Base-Backbone interact. energy: -0.154 local terms energy: -113.414672 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -30.948 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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -474.464957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.464957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.935952 (E_RNA) where: Base-Base interactions energy: -322.419 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.089 local terms energy: -152.428758 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -462.939888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.939888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.405257 (E_RNA) where: Base-Base interactions energy: -310.161 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.013 local terms energy: -153.231667 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -463.154551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.154551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.309591 (E_RNA) where: Base-Base interactions energy: -304.017 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.332 local terms energy: -158.960789 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -456.162440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.162440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.598891 (E_RNA) where: Base-Base interactions energy: -303.277 where: short stacking energy: -144.986 Base-Backbone interact. energy: -1.094 local terms energy: -152.227954 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -445.601952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.601952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.031579 (E_RNA) where: Base-Base interactions energy: -308.394 where: short stacking energy: -131.609 Base-Backbone interact. energy: -0.346 local terms energy: -137.291579 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -415.297275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.297275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.480545 (E_RNA) where: Base-Base interactions energy: -285.399 where: short stacking energy: -134.493 Base-Backbone interact. energy: -0.519 local terms energy: -129.562988 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -38.590 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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -369.626823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.626823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.125584 (E_RNA) where: Base-Base interactions energy: -242.230 where: short stacking energy: -119.486 Base-Backbone interact. energy: -0.080 local terms energy: -127.815686 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -33.343 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: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -382.034514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.034514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.042200 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.129 local terms energy: -127.801266 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -367.887470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.887470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.515731 (E_RNA) where: Base-Base interactions energy: -243.571 where: short stacking energy: -96.456 Base-Backbone interact. energy: -0.352 local terms energy: -124.592280 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -354.820881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.820881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.905683 (E_RNA) where: Base-Base interactions energy: -234.926 where: short stacking energy: -105.119 Base-Backbone interact. energy: -0.694 local terms energy: -119.285487 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -478.223777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.223777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.482974 (E_RNA) where: Base-Base interactions energy: -324.851 where: short stacking energy: -144.222 Base-Backbone interact. energy: 0.466 local terms energy: -154.098334 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -41.074 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: 81 Temperature: 0.950000 Total energy: -466.207836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.207836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.282685 (E_RNA) where: Base-Base interactions energy: -313.032 where: short stacking energy: -150.616 Base-Backbone interact. energy: 0.310 local terms energy: -153.560496 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -45.879 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -452.906409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.906409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.448088 (E_RNA) where: Base-Base interactions energy: -306.340 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.674 local terms energy: -146.434025 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -42.132 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -447.121914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.121914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.436369 (E_RNA) where: Base-Base interactions energy: -295.021 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.593 local terms energy: -151.822013 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -439.419318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.419318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.603646 (E_RNA) where: Base-Base interactions energy: -301.914 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.006 local terms energy: -137.683847 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -39.693 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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -419.143458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.143458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.597027 (E_RNA) where: Base-Base interactions energy: -279.987 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.260 local terms energy: -139.350021 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -370.754561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.754561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.853164 (E_RNA) where: Base-Base interactions energy: -244.695 where: short stacking energy: -124.671 Base-Backbone interact. energy: -0.004 local terms energy: -126.154515 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -387.916243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.916243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.980959 (E_RNA) where: Base-Base interactions energy: -261.715 where: short stacking energy: -114.725 Base-Backbone interact. energy: -0.687 local terms energy: -127.579330 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -360.712048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.712048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.100719 (E_RNA) where: Base-Base interactions energy: -254.906 where: short stacking energy: -104.520 Base-Backbone interact. energy: -0.246 local terms energy: -105.948409 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -348.830661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.830661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.497682 (E_RNA) where: Base-Base interactions energy: -237.017 where: short stacking energy: -105.457 Base-Backbone interact. energy: -0.072 local terms energy: -112.409198 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -27.361 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -464.574987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.574987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.616054 (E_RNA) where: Base-Base interactions energy: -317.538 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.562 local terms energy: -146.516411 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -458.984058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.984058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.195163 (E_RNA) where: Base-Base interactions energy: -308.276 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.000 local terms energy: -150.918946 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -452.586962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.586962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.960514 (E_RNA) where: Base-Base interactions energy: -305.698 where: short stacking energy: -144.680 Base-Backbone interact. energy: 1.104 local terms energy: -148.366687 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -452.206163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.206163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.497392 (E_RNA) where: Base-Base interactions energy: -310.624 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.241 local terms energy: -141.631713 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -413.069093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.069093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.026646 (E_RNA) where: Base-Base interactions energy: -269.812 where: short stacking energy: -129.754 Base-Backbone interact. energy: -0.097 local terms energy: -144.117925 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -422.920140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.920140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.961056 (E_RNA) where: Base-Base interactions energy: -287.676 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.661 local terms energy: -134.623203 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -402.970347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.970347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.330008 (E_RNA) where: Base-Base interactions energy: -277.142 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.458 local terms energy: -126.730160 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -360.877206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.877206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.532406 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -104.011 Base-Backbone interact. energy: -0.807 local terms energy: -129.380363 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -27.371 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: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -357.623523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.623523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.857162 (E_RNA) where: Base-Base interactions energy: -250.290 where: short stacking energy: -94.150 Base-Backbone interact. energy: 0.578 local terms energy: -108.145243 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -25.790 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: 82 Temperature: 1.350000 Total energy: -364.956506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.956506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.448206 (E_RNA) where: Base-Base interactions energy: -260.211 where: short stacking energy: -115.446 Base-Backbone interact. energy: -0.870 local terms energy: -105.366462 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -474.402463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.402463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.513316 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -144.766 Base-Backbone interact. energy: -0.056 local terms energy: -152.697191 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -41.328 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -459.657389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.657389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.015250 (E_RNA) where: Base-Base interactions energy: -313.443 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.004 local terms energy: -146.567527 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -45.932 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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -457.189287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.189287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.648987 (E_RNA) where: Base-Base interactions energy: -312.876 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.007 local terms energy: -144.766372 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -46.235 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: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -444.079912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.079912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.479637 (E_RNA) where: Base-Base interactions energy: -299.614 where: short stacking energy: -142.348 Base-Backbone interact. energy: -0.538 local terms energy: -144.327225 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -438.019082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.019082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.063605 (E_RNA) where: Base-Base interactions energy: -303.045 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.252 local terms energy: -134.766619 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -433.506964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.506964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.841360 (E_RNA) where: Base-Base interactions energy: -295.150 where: short stacking energy: -127.929 Base-Backbone interact. energy: -0.184 local terms energy: -138.507565 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -44.233 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -383.790171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.790171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.510682 (E_RNA) where: Base-Base interactions energy: -270.766 where: short stacking energy: -107.092 Base-Backbone interact. energy: 0.200 local terms energy: -113.945652 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -29.813 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: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -370.438131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.438131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.823123 (E_RNA) where: Base-Base interactions energy: -254.911 where: short stacking energy: -106.045 Base-Backbone interact. energy: 3.497 local terms energy: -119.409079 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -27.972 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -355.326442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.326442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.636281 (E_RNA) where: Base-Base interactions energy: -249.539 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.368 local terms energy: -106.729048 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -347.808053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.808053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.012656 (E_RNA) where: Base-Base interactions energy: -240.919 where: short stacking energy: -99.073 Base-Backbone interact. energy: 1.679 local terms energy: -112.772186 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -468.357762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.357762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.387375 (E_RNA) where: Base-Base interactions energy: -322.228 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.588 local terms energy: -145.571650 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -465.595378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.595378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.699274 (E_RNA) where: Base-Base interactions energy: -315.276 where: short stacking energy: -145.326 Base-Backbone interact. energy: -0.130 local terms energy: -150.292517 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -459.588729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.588729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.335115 (E_RNA) where: Base-Base interactions energy: -317.927 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.674 local terms energy: -142.733704 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -46.538 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: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -446.564474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.564474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.784193 (E_RNA) where: Base-Base interactions energy: -304.830 where: short stacking energy: -149.637 Base-Backbone interact. energy: -0.941 local terms energy: -141.012784 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -41.766 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -430.661118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.661118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.885194 (E_RNA) where: Base-Base interactions energy: -303.609 where: short stacking energy: -127.568 Base-Backbone interact. energy: -0.094 local terms energy: -127.182502 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -40.100 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -419.788373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.788373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.837652 (E_RNA) where: Base-Base interactions energy: -292.778 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.186 local terms energy: -126.874020 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -39.166 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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -409.779304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.779304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.897053 (E_RNA) where: Base-Base interactions energy: -279.465 where: short stacking energy: -114.618 Base-Backbone interact. energy: -0.213 local terms energy: -130.219307 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -353.778796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.778796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.827873 (E_RNA) where: Base-Base interactions energy: -237.573 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.413 local terms energy: -116.841344 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -27.278 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -353.329393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.329393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.102629 (E_RNA) where: Base-Base interactions energy: -228.529 where: short stacking energy: -116.779 Base-Backbone interact. energy: -0.438 local terms energy: -125.134770 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -34.091 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -339.429140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.429140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.531493 (E_RNA) where: Base-Base interactions energy: -236.303 where: short stacking energy: -103.047 Base-Backbone interact. energy: -0.130 local terms energy: -103.098642 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -466.273770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.273770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.427503 (E_RNA) where: Base-Base interactions energy: -315.403 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.138 local terms energy: -150.886590 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -467.565820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.565820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.582079 (E_RNA) where: Base-Base interactions energy: -311.945 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.630 local terms energy: -155.007433 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -460.541372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.541372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.423672 (E_RNA) where: Base-Base interactions energy: -310.319 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.183 local terms energy: -150.920869 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -46.625 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: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -446.469516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.469516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.751199 (E_RNA) where: Base-Base interactions energy: -305.204 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.029 local terms energy: -141.517745 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -43.359 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: 85 Temperature: 1.100000 Total energy: -436.252064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.252064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.376706 (E_RNA) where: Base-Base interactions energy: -296.347 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.023 local terms energy: -140.007323 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -46.226 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: 85 Temperature: 1.150000 Total energy: -400.801234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.801234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.459401 (E_RNA) where: Base-Base interactions energy: -269.587 where: short stacking energy: -125.987 Base-Backbone interact. energy: -0.663 local terms energy: -133.209163 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -396.154719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.154719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.772758 (E_RNA) where: Base-Base interactions energy: -255.631 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.971 local terms energy: -140.171061 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -390.954944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.954944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.184994 (E_RNA) where: Base-Base interactions energy: -275.857 where: short stacking energy: -123.542 Base-Backbone interact. energy: -0.060 local terms energy: -115.267178 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.758 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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -352.357269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.357269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.770757 (E_RNA) where: Base-Base interactions energy: -235.393 where: short stacking energy: -104.449 Base-Backbone interact. energy: 0.111 local terms energy: -117.488837 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -30.263 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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -352.912942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.912942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.390031 (E_RNA) where: Base-Base interactions energy: -234.375 where: short stacking energy: -98.918 Base-Backbone interact. energy: -0.270 local terms energy: -118.744165 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -474.035476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.035476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.305479 (E_RNA) where: Base-Base interactions energy: -316.465 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.669 local terms energy: -157.171103 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -463.078545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.078545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.160877 (E_RNA) where: Base-Base interactions energy: -316.533 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.223 local terms energy: -146.405403 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -38.592 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -456.734147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.734147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.761644 (E_RNA) where: Base-Base interactions energy: -314.501 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.210 local terms energy: -142.051325 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -444.014425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.014425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.474651 (E_RNA) where: Base-Base interactions energy: -303.740 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.023 local terms energy: -140.711510 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -42.501 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -438.782332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.782332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.332344 (E_RNA) where: Base-Base interactions energy: -290.737 where: short stacking energy: -136.677 Base-Backbone interact. energy: -0.013 local terms energy: -148.581877 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -41.421 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: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -401.926692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.926692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.168585 (E_RNA) where: Base-Base interactions energy: -269.849 where: short stacking energy: -116.294 Base-Backbone interact. energy: 1.700 local terms energy: -134.019816 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -374.686488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.686488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.781081 (E_RNA) where: Base-Base interactions energy: -240.558 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.071 local terms energy: -134.152809 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -372.062814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.062814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.350027 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -121.893 Base-Backbone interact. energy: -0.034 local terms energy: -130.147928 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -394.185701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.185701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.173222 (E_RNA) where: Base-Base interactions energy: -276.282 where: short stacking energy: -125.905 Base-Backbone interact. energy: -0.549 local terms energy: -119.341954 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -348.620751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.620751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.402456 (E_RNA) where: Base-Base interactions energy: -234.397 where: short stacking energy: -108.809 Base-Backbone interact. energy: -0.011 local terms energy: -114.994559 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -468.964674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.964674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.121923 (E_RNA) where: Base-Base interactions energy: -319.180 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.926 local terms energy: -149.015823 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -466.337028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.337028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.413989 (E_RNA) where: Base-Base interactions energy: -319.463 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.091 local terms energy: -146.860471 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -41.515 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -464.742175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.742175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.810716 (E_RNA) where: Base-Base interactions energy: -322.098 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.663 local terms energy: -142.049666 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -442.276766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.276766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.289510 (E_RNA) where: Base-Base interactions energy: -293.292 where: short stacking energy: -131.227 Base-Backbone interact. energy: -0.014 local terms energy: -148.983404 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -441.943528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.943528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.620806 (E_RNA) where: Base-Base interactions energy: -298.228 where: short stacking energy: -131.656 Base-Backbone interact. energy: -0.333 local terms energy: -144.060682 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -419.531740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.531740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.623106 (E_RNA) where: Base-Base interactions energy: -285.121 where: short stacking energy: -132.501 Base-Backbone interact. energy: -0.006 local terms energy: -134.495987 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -395.594957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.594957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.681878 (E_RNA) where: Base-Base interactions energy: -272.961 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.097 local terms energy: -123.623852 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -40.607 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -374.838607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.838607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.125618 (E_RNA) where: Base-Base interactions energy: -267.299 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.029 local terms energy: -108.798010 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -37.928 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: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -358.410463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.410463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.697662 (E_RNA) where: Base-Base interactions energy: -242.114 where: short stacking energy: -120.682 Base-Backbone interact. energy: -0.198 local terms energy: -116.385362 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -348.584030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.584030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.922505 (E_RNA) where: Base-Base interactions energy: -235.485 where: short stacking energy: -107.610 Base-Backbone interact. energy: 0.047 local terms energy: -113.484370 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -464.584510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.584510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.829045 (E_RNA) where: Base-Base interactions energy: -318.007 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.103 local terms energy: -146.718531 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -45.799 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -458.868575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.868575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.131518 (E_RNA) where: Base-Base interactions energy: -303.983 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.649 local terms energy: -154.499634 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -450.571516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.711854 (E_RNA) where: Base-Base interactions energy: -315.078 where: short stacking energy: -139.174 Base-Backbone interact. energy: -0.834 local terms energy: -134.799397 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -439.031197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.031197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.121336 (E_RNA) where: Base-Base interactions energy: -299.784 where: short stacking energy: -140.688 Base-Backbone interact. energy: 0.209 local terms energy: -139.546275 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -42.806 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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -430.386780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.386780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.475012 (E_RNA) where: Base-Base interactions energy: -297.941 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.800 local terms energy: -131.733552 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -44.409 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: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -400.897197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.897197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.983241 (E_RNA) where: Base-Base interactions energy: -271.311 where: short stacking energy: -118.200 Base-Backbone interact. energy: 0.581 local terms energy: -130.253024 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -389.886668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.886668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.573572 (E_RNA) where: Base-Base interactions energy: -262.717 where: short stacking energy: -121.725 Base-Backbone interact. energy: -0.251 local terms energy: -127.605394 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -363.245974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.245974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.619918 (E_RNA) where: Base-Base interactions energy: -242.700 where: short stacking energy: -112.145 Base-Backbone interact. energy: -0.829 local terms energy: -121.090083 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -349.294270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.294270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.206456 (E_RNA) where: Base-Base interactions energy: -245.548 where: short stacking energy: -110.260 Base-Backbone interact. energy: -0.643 local terms energy: -106.015292 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -332.824781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.824781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.916637 (E_RNA) where: Base-Base interactions energy: -224.791 where: short stacking energy: -99.857 Base-Backbone interact. energy: -0.148 local terms energy: -107.977630 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -25.639 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: 89 Temperature: 0.900000 Total energy: -463.419605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.419605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.502386 (E_RNA) where: Base-Base interactions energy: -315.136 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.043 local terms energy: -148.323490 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -44.202 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: 89 Temperature: 0.950000 Total energy: -467.893607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.893607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.923297 (E_RNA) where: Base-Base interactions energy: -323.633 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.100 local terms energy: -144.189576 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -43.309 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: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -454.608085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.608085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.005859 (E_RNA) where: Base-Base interactions energy: -313.877 where: short stacking energy: -134.813 Base-Backbone interact. energy: -0.686 local terms energy: -140.442603 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -439.619534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.619534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.994071 (E_RNA) where: Base-Base interactions energy: -307.595 where: short stacking energy: -138.326 Base-Backbone interact. energy: -1.048 local terms energy: -131.350767 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -443.659029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.659029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.919494 (E_RNA) where: Base-Base interactions energy: -303.479 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.225 local terms energy: -140.215311 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -408.140771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.140771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.811205 (E_RNA) where: Base-Base interactions energy: -279.333 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.013 local terms energy: -130.464643 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -370.656838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.656838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.937922 (E_RNA) where: Base-Base interactions energy: -245.253 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.284 local terms energy: -125.400634 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -32.625 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: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -376.711314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.711314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.162725 (E_RNA) where: Base-Base interactions energy: -253.548 where: short stacking energy: -123.398 Base-Backbone interact. energy: -0.623 local terms energy: -124.991884 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -374.126908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.126908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.927344 (E_RNA) where: Base-Base interactions energy: -245.973 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.526 local terms energy: -129.428908 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -337.818773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.818773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.051129 (E_RNA) where: Base-Base interactions energy: -228.012 where: short stacking energy: -115.571 Base-Backbone interact. energy: -0.209 local terms energy: -109.830349 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -28.078 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: 90 Temperature: 0.900000 Total energy: -459.626201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.626201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.780121 (E_RNA) where: Base-Base interactions energy: -312.849 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.123 local terms energy: -146.807845 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -461.129158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.129158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.175330 (E_RNA) where: Base-Base interactions energy: -311.435 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.019 local terms energy: -149.720414 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -456.308293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.308293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.681535 (E_RNA) where: Base-Base interactions energy: -326.096 where: short stacking energy: -136.907 Base-Backbone interact. energy: 1.734 local terms energy: -132.319948 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -441.750344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.750344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.540814 (E_RNA) where: Base-Base interactions energy: -300.548 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.037 local terms energy: -142.955192 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -434.007112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.007112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.120076 (E_RNA) where: Base-Base interactions energy: -303.269 where: short stacking energy: -145.892 Base-Backbone interact. energy: 0.383 local terms energy: -131.234097 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -428.219482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.219482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.552375 (E_RNA) where: Base-Base interactions energy: -300.877 where: short stacking energy: -124.655 Base-Backbone interact. energy: -0.156 local terms energy: -128.519168 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -40.445 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -384.973579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.973579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.427669 (E_RNA) where: Base-Base interactions energy: -253.794 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.837 local terms energy: -131.796143 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -376.274471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.274471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.966676 (E_RNA) where: Base-Base interactions energy: -245.891 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.619 local terms energy: -130.456302 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -351.168735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.168735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.417251 (E_RNA) where: Base-Base interactions energy: -235.088 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.341 local terms energy: -115.989044 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -358.876895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.876895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.716891 (E_RNA) where: Base-Base interactions energy: -239.571 where: short stacking energy: -103.117 Base-Backbone interact. energy: -1.034 local terms energy: -119.111513 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -467.806690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.806690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.180880 (E_RNA) where: Base-Base interactions energy: -318.513 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.013 local terms energy: -149.654459 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -461.269865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.269865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.315655 (E_RNA) where: Base-Base interactions energy: -321.832 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.760 local terms energy: -138.723615 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -447.997384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.997384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.161032 (E_RNA) where: Base-Base interactions energy: -302.299 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.244 local terms energy: -145.617821 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -446.541654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.541654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.605412 (E_RNA) where: Base-Base interactions energy: -305.449 where: short stacking energy: -142.621 Base-Backbone interact. energy: 0.127 local terms energy: -141.283699 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -41.932 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -432.869833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.869833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.010198 (E_RNA) where: Base-Base interactions energy: -294.325 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.602 local terms energy: -138.082902 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -39.541 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: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -445.302054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.302054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.627077 (E_RNA) where: Base-Base interactions energy: -304.577 where: short stacking energy: -126.452 Base-Backbone interact. energy: 0.764 local terms energy: -141.814341 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -36.053 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: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -384.023059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.023059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.798133 (E_RNA) where: Base-Base interactions energy: -253.421 where: short stacking energy: -107.864 Base-Backbone interact. energy: -1.444 local terms energy: -131.932841 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -386.566045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.566045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.940406 (E_RNA) where: Base-Base interactions energy: -276.656 where: short stacking energy: -130.245 Base-Backbone interact. energy: -0.228 local terms energy: -110.055740 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -37.961 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -359.392809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.392809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.823030 (E_RNA) where: Base-Base interactions energy: -244.811 where: short stacking energy: -117.889 Base-Backbone interact. energy: -0.081 local terms energy: -114.931377 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -357.916764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.916764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.086235 (E_RNA) where: Base-Base interactions energy: -254.320 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.253 local terms energy: -103.512699 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -484.537213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.537213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.798720 (E_RNA) where: Base-Base interactions energy: -335.747 where: short stacking energy: -145.251 Base-Backbone interact. energy: 0.058 local terms energy: -149.110273 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -39.829 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -464.863359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.863359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.974776 (E_RNA) where: Base-Base interactions energy: -318.330 where: short stacking energy: -145.745 Base-Backbone interact. energy: 0.217 local terms energy: -146.862040 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -43.977 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -469.571540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.571540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.700834 (E_RNA) where: Base-Base interactions energy: -329.900 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.071 local terms energy: -139.729438 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -450.080702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.080702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.319142 (E_RNA) where: Base-Base interactions energy: -315.395 where: short stacking energy: -144.208 Base-Backbone interact. energy: 0.188 local terms energy: -135.112042 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -436.940616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.940616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.154498 (E_RNA) where: Base-Base interactions energy: -304.949 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.000 local terms energy: -132.204744 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -42.929 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: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -427.793972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.793972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.109394 (E_RNA) where: Base-Base interactions energy: -307.511 where: short stacking energy: -132.030 Base-Backbone interact. energy: 1.127 local terms energy: -121.724894 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -384.325261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.325261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.410889 (E_RNA) where: Base-Base interactions energy: -267.620 where: short stacking energy: -121.513 Base-Backbone interact. energy: -0.917 local terms energy: -115.874022 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -376.267709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.267709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.027457 (E_RNA) where: Base-Base interactions energy: -246.773 where: short stacking energy: -118.629 Base-Backbone interact. energy: -0.290 local terms energy: -130.964011 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -32.417 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -387.974858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.974858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.768033 (E_RNA) where: Base-Base interactions energy: -265.681 where: short stacking energy: -120.674 Base-Backbone interact. energy: -0.005 local terms energy: -124.081454 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -35.850 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -349.199422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.199422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.597897 (E_RNA) where: Base-Base interactions energy: -233.740 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.224 local terms energy: -115.633925 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -476.334066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.334066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.450821 (E_RNA) where: Base-Base interactions energy: -337.666 where: short stacking energy: -140.850 Base-Backbone interact. energy: -0.166 local terms energy: -138.618496 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -476.545153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.545153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.559938 (E_RNA) where: Base-Base interactions energy: -328.640 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.108 local terms energy: -147.812293 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -41.735 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -470.827464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.827464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.841501 (E_RNA) where: Base-Base interactions energy: -315.612 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.240 local terms energy: -154.989316 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -461.864597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.864597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.180955 (E_RNA) where: Base-Base interactions energy: -321.312 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.024 local terms energy: -140.845359 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -38.196 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -438.907371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.907371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.075161 (E_RNA) where: Base-Base interactions energy: -310.867 where: short stacking energy: -130.750 Base-Backbone interact. energy: -0.715 local terms energy: -127.493954 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -414.459294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.459294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.770668 (E_RNA) where: Base-Base interactions energy: -291.100 where: short stacking energy: -121.216 Base-Backbone interact. energy: -1.209 local terms energy: -122.462026 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -35.694 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: 93 Temperature: 1.200000 Total energy: -372.725298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.725298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.792616 (E_RNA) where: Base-Base interactions energy: -251.901 where: short stacking energy: -124.611 Base-Backbone interact. energy: -0.489 local terms energy: -120.402073 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -34.139 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -362.041595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.041595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.404433 (E_RNA) where: Base-Base interactions energy: -243.365 where: short stacking energy: -111.373 Base-Backbone interact. energy: -0.248 local terms energy: -118.791643 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -354.588715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.588715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.806917 (E_RNA) where: Base-Base interactions energy: -237.455 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.321 local terms energy: -117.030664 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -333.958930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.958930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.154316 (E_RNA) where: Base-Base interactions energy: -224.125 where: short stacking energy: -99.099 Base-Backbone interact. energy: -0.342 local terms energy: -109.687124 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -25.446 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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -494.204064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.204064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.337002 (E_RNA) where: Base-Base interactions energy: -341.361 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.240 local terms energy: -152.735922 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -473.243715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.243715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.311427 (E_RNA) where: Base-Base interactions energy: -330.915 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.480 local terms energy: -141.916534 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -456.151314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.151314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.513354 (E_RNA) where: Base-Base interactions energy: -309.404 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.003 local terms energy: -147.106069 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -46.573 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: 94 Temperature: 1.050000 Total energy: -447.176071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.176071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.415716 (E_RNA) where: Base-Base interactions energy: -307.433 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.006 local terms energy: -139.977022 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -39.254 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -437.897669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.897669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.356760 (E_RNA) where: Base-Base interactions energy: -303.589 where: short stacking energy: -135.890 Base-Backbone interact. energy: -0.255 local terms energy: -134.512631 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -402.073133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.073133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.673277 (E_RNA) where: Base-Base interactions energy: -257.881 where: short stacking energy: -118.353 Base-Backbone interact. energy: -0.859 local terms energy: -143.932799 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -38.856 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -379.565316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.565316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.847061 (E_RNA) where: Base-Base interactions energy: -268.324 where: short stacking energy: -117.574 Base-Backbone interact. energy: -0.419 local terms energy: -112.103719 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -33.396 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: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -379.377795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.377795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.786112 (E_RNA) where: Base-Base interactions energy: -245.196 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.061 local terms energy: -135.528605 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -331.264344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.264344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.872891 (E_RNA) where: Base-Base interactions energy: -238.889 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.293 local terms energy: -92.691157 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -372.032128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.032128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.356928 (E_RNA) where: Base-Base interactions energy: -258.153 where: short stacking energy: -109.889 Base-Backbone interact. energy: 0.079 local terms energy: -114.282850 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -488.722726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.722726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.994387 (E_RNA) where: Base-Base interactions energy: -334.535 where: short stacking energy: -143.896 Base-Backbone interact. energy: -1.584 local terms energy: -152.875561 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -42.667 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: 95 Temperature: 0.950000 Total energy: -465.777093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.777093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.538453 (E_RNA) where: Base-Base interactions energy: -308.694 where: short stacking energy: -142.828 Base-Backbone interact. energy: 0.261 local terms energy: -159.105550 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -461.279350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.279350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.307303 (E_RNA) where: Base-Base interactions energy: -313.393 where: short stacking energy: -124.021 Base-Backbone interact. energy: -0.485 local terms energy: -147.429738 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -440.020511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.020511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.483054 (E_RNA) where: Base-Base interactions energy: -297.173 where: short stacking energy: -139.221 Base-Backbone interact. energy: -0.069 local terms energy: -143.240747 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -37.193 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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -442.904034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.904034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.146856 (E_RNA) where: Base-Base interactions energy: -308.986 where: short stacking energy: -127.009 Base-Backbone interact. energy: -1.089 local terms energy: -133.072040 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -387.865900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.865900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.750474 (E_RNA) where: Base-Base interactions energy: -245.571 where: short stacking energy: -116.984 Base-Backbone interact. energy: -0.436 local terms energy: -142.744039 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.885 (S_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: 95 Temperature: 1.200000 Total energy: -381.084554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.084554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.439854 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.178 local terms energy: -119.113274 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -383.663489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.663489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.098669 (E_RNA) where: Base-Base interactions energy: -262.525 where: short stacking energy: -136.132 Base-Backbone interact. energy: -0.107 local terms energy: -121.467157 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -352.466435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.466435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.518337 (E_RNA) where: Base-Base interactions energy: -238.659 where: short stacking energy: -103.432 Base-Backbone interact. energy: -0.439 local terms energy: -113.420041 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -30.211 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -350.206771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.206771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.876816 (E_RNA) where: Base-Base interactions energy: -245.582 where: short stacking energy: -109.086 Base-Backbone interact. energy: 0.511 local terms energy: -105.805781 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -478.123097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.123097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.178807 (E_RNA) where: Base-Base interactions energy: -329.310 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.214 local terms energy: -148.654136 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -465.859774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.859774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.253564 (E_RNA) where: Base-Base interactions energy: -316.017 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.006 local terms energy: -150.231074 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -432.078671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.078671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.687226 (E_RNA) where: Base-Base interactions energy: -295.338 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.052 local terms energy: -137.297091 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -44.543 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: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -452.530640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.530640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.074884 (E_RNA) where: Base-Base interactions energy: -300.429 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.027 local terms energy: -154.619460 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -449.873775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.873775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.213346 (E_RNA) where: Base-Base interactions energy: -312.724 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.456 local terms energy: -137.033267 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -36.765 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -421.172373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.172373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.430175 (E_RNA) where: Base-Base interactions energy: -287.680 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.671 local terms energy: -133.078848 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -394.503178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.503178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.680202 (E_RNA) where: Base-Base interactions energy: -267.485 where: short stacking energy: -122.076 Base-Backbone interact. energy: -0.057 local terms energy: -127.138945 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -355.383246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.383246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.599665 (E_RNA) where: Base-Base interactions energy: -245.434 where: short stacking energy: -107.964 Base-Backbone interact. energy: -1.043 local terms energy: -109.122102 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -372.401498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.401498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.409511 (E_RNA) where: Base-Base interactions energy: -257.188 where: short stacking energy: -116.085 Base-Backbone interact. energy: -0.650 local terms energy: -115.572192 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -38.707 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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -349.570938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.570938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.670257 (E_RNA) where: Base-Base interactions energy: -240.616 where: short stacking energy: -102.756 Base-Backbone interact. energy: -0.296 local terms energy: -109.758078 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -484.942988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.942988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.536260 (E_RNA) where: Base-Base interactions energy: -332.899 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.385 local terms energy: -152.251620 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -467.615722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.615722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.765553 (E_RNA) where: Base-Base interactions energy: -321.405 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.025 local terms energy: -147.335820 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -45.104 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: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -442.190475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.190475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.415105 (E_RNA) where: Base-Base interactions energy: -295.139 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.703 local terms energy: -146.573238 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -444.646180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.646180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.909297 (E_RNA) where: Base-Base interactions energy: -302.662 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.003 local terms energy: -144.243842 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 2.263 (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: 97 Temperature: 1.100000 Total energy: -440.205400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.205400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.426662 (E_RNA) where: Base-Base interactions energy: -306.995 where: short stacking energy: -122.464 Base-Backbone interact. energy: -0.151 local terms energy: -133.280998 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -35.928 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -388.407098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.407098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.504803 (E_RNA) where: Base-Base interactions energy: -254.847 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.252 local terms energy: -133.404896 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -379.182203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.182203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.437075 (E_RNA) where: Base-Base interactions energy: -263.149 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.470 local terms energy: -115.818237 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -383.247145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.247145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.369319 (E_RNA) where: Base-Base interactions energy: -246.968 where: short stacking energy: -117.529 Base-Backbone interact. energy: 1.202 local terms energy: -137.603336 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -347.683149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.683149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.103226 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -120.414 Base-Backbone interact. energy: 0.098 local terms energy: -94.885725 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -373.279241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.279241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.280088 (E_RNA) where: Base-Base interactions energy: -241.819 where: short stacking energy: -112.569 Base-Backbone interact. energy: 0.829 local terms energy: -133.290272 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -478.041152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.041152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.055488 (E_RNA) where: Base-Base interactions energy: -325.269 where: short stacking energy: -143.878 Base-Backbone interact. energy: -0.101 local terms energy: -152.685186 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -465.597514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.597514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.925791 (E_RNA) where: Base-Base interactions energy: -323.387 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.129 local terms energy: -143.409915 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -46.133 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -451.611128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.611128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.381952 (E_RNA) where: Base-Base interactions energy: -305.953 where: short stacking energy: -140.701 Base-Backbone interact. energy: -0.003 local terms energy: -147.426573 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -447.394530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.394530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.553150 (E_RNA) where: Base-Base interactions energy: -308.227 where: short stacking energy: -133.619 Base-Backbone interact. energy: 0.171 local terms energy: -139.496688 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -439.709530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.709530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.914741 (E_RNA) where: Base-Base interactions energy: -296.369 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.592 local terms energy: -142.953195 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -412.146714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.146714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.599818 (E_RNA) where: Base-Base interactions energy: -292.813 where: short stacking energy: -125.144 Base-Backbone interact. energy: 0.931 local terms energy: -120.717895 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -34.141 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: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -384.235734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.235734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.613814 (E_RNA) where: Base-Base interactions energy: -253.360 where: short stacking energy: -128.500 Base-Backbone interact. energy: 0.472 local terms energy: -131.725698 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -402.044604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.044604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.386195 (E_RNA) where: Base-Base interactions energy: -275.022 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.110 local terms energy: -127.254214 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -367.492549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.492549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.875792 (E_RNA) where: Base-Base interactions energy: -244.321 where: short stacking energy: -113.058 Base-Backbone interact. energy: -0.789 local terms energy: -122.765875 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -348.097920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.097920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.841478 (E_RNA) where: Base-Base interactions energy: -223.261 where: short stacking energy: -107.188 Base-Backbone interact. energy: -0.286 local terms energy: -125.294142 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -28.220 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: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -479.822005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.822005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.834337 (E_RNA) where: Base-Base interactions energy: -333.415 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.689 local terms energy: -145.730788 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -41.917 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -452.138330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.138330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.731308 (E_RNA) where: Base-Base interactions energy: -313.494 where: short stacking energy: -132.755 Base-Backbone interact. energy: -0.127 local terms energy: -141.110370 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -463.842013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.842013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.923840 (E_RNA) where: Base-Base interactions energy: -324.063 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.002 local terms energy: -141.859138 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -42.616 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -449.988847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.988847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.070986 (E_RNA) where: Base-Base interactions energy: -310.024 where: short stacking energy: -128.538 Base-Backbone interact. energy: -1.123 local terms energy: -138.923394 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -435.191329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.191329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.651667 (E_RNA) where: Base-Base interactions energy: -287.749 where: short stacking energy: -136.105 Base-Backbone interact. energy: -0.194 local terms energy: -148.708766 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -44.416 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: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -430.336107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.336107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.597824 (E_RNA) where: Base-Base interactions energy: -295.384 where: short stacking energy: -132.348 Base-Backbone interact. energy: -0.116 local terms energy: -135.098127 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -42.045 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -378.754172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.492049 (E_RNA) where: Base-Base interactions energy: -256.587 where: short stacking energy: -124.858 Base-Backbone interact. energy: -0.353 local terms energy: -122.551862 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -31.859 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -386.415413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.415413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.056812 (E_RNA) where: Base-Base interactions energy: -255.703 where: short stacking energy: -107.272 Base-Backbone interact. energy: -0.157 local terms energy: -131.197104 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -347.320118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.320118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.554957 (E_RNA) where: Base-Base interactions energy: -243.651 where: short stacking energy: -112.731 Base-Backbone interact. energy: -0.365 local terms energy: -103.538327 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -28.311 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -348.429127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.429127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.919162 (E_RNA) where: Base-Base interactions energy: -230.139 where: short stacking energy: -105.076 Base-Backbone interact. energy: -1.191 local terms energy: -118.588615 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -30.301 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -475.067864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.067864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.546392 (E_RNA) where: Base-Base interactions energy: -323.993 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.580 local terms energy: -151.972834 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -460.774768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.774768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.945221 (E_RNA) where: Base-Base interactions energy: -329.973 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.008 local terms energy: -130.963683 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -43.053 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -439.519333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.519333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.663853 (E_RNA) where: Base-Base interactions energy: -303.345 where: short stacking energy: -129.689 Base-Backbone interact. energy: -0.602 local terms energy: -135.717145 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -35.638 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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -443.151971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.151971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.987428 (E_RNA) where: Base-Base interactions energy: -303.872 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.001 local terms energy: -141.114272 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -45.026 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: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -439.935563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.935563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.606455 (E_RNA) where: Base-Base interactions energy: -294.841 where: short stacking energy: -121.817 Base-Backbone interact. energy: -0.216 local terms energy: -145.550099 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -431.881711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.881711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.971155 (E_RNA) where: Base-Base interactions energy: -289.563 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.002 local terms energy: -142.406265 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -43.329 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -380.229518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.229518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.155750 (E_RNA) where: Base-Base interactions energy: -259.125 where: short stacking energy: -118.260 Base-Backbone interact. energy: 0.087 local terms energy: -123.117113 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -375.163581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.163581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.523517 (E_RNA) where: Base-Base interactions energy: -253.401 where: short stacking energy: -110.192 Base-Backbone interact. energy: -0.885 local terms energy: -121.237431 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -26.804 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -387.654881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.654881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.923932 (E_RNA) where: Base-Base interactions energy: -266.788 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.536 local terms energy: -120.599739 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -354.793202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.793202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.111949 (E_RNA) where: Base-Base interactions energy: -245.807 where: short stacking energy: -110.106 Base-Backbone interact. energy: -0.067 local terms energy: -109.237380 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -33.217 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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -465.302793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.302793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.321896 (E_RNA) where: Base-Base interactions energy: -315.914 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.002 local terms energy: -149.406115 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -455.786148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.786148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.886675 (E_RNA) where: Base-Base interactions energy: -326.448 where: short stacking energy: -136.509 Base-Backbone interact. energy: -0.562 local terms energy: -128.876371 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -37.740 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -461.363477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.363477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.436927 (E_RNA) where: Base-Base interactions energy: -305.115 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.292 local terms energy: -156.030736 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -46.539 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: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -430.493910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.493910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.128628 (E_RNA) where: Base-Base interactions energy: -292.196 where: short stacking energy: -135.426 Base-Backbone interact. energy: -0.242 local terms energy: -139.690658 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -43.143 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: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -444.268964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.268964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.315213 (E_RNA) where: Base-Base interactions energy: -297.779 where: short stacking energy: -131.076 Base-Backbone interact. energy: -0.111 local terms energy: -146.425670 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -414.427415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.427415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.268976 (E_RNA) where: Base-Base interactions energy: -272.483 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.016 local terms energy: -142.770174 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -41.887 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -385.944677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.944677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.980091 (E_RNA) where: Base-Base interactions energy: -264.923 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.487 local terms energy: -120.569426 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -364.666203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.666203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.775909 (E_RNA) where: Base-Base interactions energy: -243.339 where: short stacking energy: -114.189 Base-Backbone interact. energy: -1.524 local terms energy: -119.913083 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -363.500247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.500247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.108147 (E_RNA) where: Base-Base interactions energy: -249.911 where: short stacking energy: -106.694 Base-Backbone interact. energy: -0.310 local terms energy: -113.886994 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -34.946 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: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -333.383845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.383845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.758501 (E_RNA) where: Base-Base interactions energy: -209.903 where: short stacking energy: -95.495 Base-Backbone interact. energy: -0.382 local terms energy: -123.472680 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -462.775683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.775683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.962295 (E_RNA) where: Base-Base interactions energy: -314.744 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.985 local terms energy: -147.233587 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -467.771558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.771558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.835803 (E_RNA) where: Base-Base interactions energy: -316.311 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.024 local terms energy: -151.500593 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -452.639518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.639518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.720010 (E_RNA) where: Base-Base interactions energy: -314.554 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.002 local terms energy: -138.164003 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -45.100 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: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -435.560059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.560059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.962412 (E_RNA) where: Base-Base interactions energy: -294.549 where: short stacking energy: -134.334 Base-Backbone interact. energy: -0.639 local terms energy: -142.775105 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -43.376 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -444.236988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.236988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.397196 (E_RNA) where: Base-Base interactions energy: -306.641 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.007 local terms energy: -137.749423 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -39.533 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: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -403.271289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.271289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.551705 (E_RNA) where: Base-Base interactions energy: -278.589 where: short stacking energy: -131.969 Base-Backbone interact. energy: 0.790 local terms energy: -126.753158 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -35.811 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -365.378250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.378250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.672098 (E_RNA) where: Base-Base interactions energy: -254.939 where: short stacking energy: -114.285 Base-Backbone interact. energy: -0.610 local terms energy: -110.123121 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -363.725000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.725000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.980780 (E_RNA) where: Base-Base interactions energy: -240.636 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.309 local terms energy: -123.035302 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -32.738 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -368.242719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.242719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.548782 (E_RNA) where: Base-Base interactions energy: -248.924 where: short stacking energy: -119.947 Base-Backbone interact. energy: -0.209 local terms energy: -119.415574 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -369.964218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.964218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.671051 (E_RNA) where: Base-Base interactions energy: -256.546 where: short stacking energy: -121.136 Base-Backbone interact. energy: -1.158 local terms energy: -112.966972 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -468.966032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.966032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.667160 (E_RNA) where: Base-Base interactions energy: -324.742 where: short stacking energy: -146.493 Base-Backbone interact. energy: -0.108 local terms energy: -144.817464 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -42.140 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: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -475.988429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.988429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.022757 (E_RNA) where: Base-Base interactions energy: -320.450 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.002 local terms energy: -155.570208 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -453.523226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.523226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.635529 (E_RNA) where: Base-Base interactions energy: -308.026 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.337 local terms energy: -145.272466 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -447.755006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.755006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.719377 (E_RNA) where: Base-Base interactions energy: -309.543 where: short stacking energy: -143.585 Base-Backbone interact. energy: 1.238 local terms energy: -141.413997 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -437.230539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.230539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.482347 (E_RNA) where: Base-Base interactions energy: -301.220 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.383 local terms energy: -135.879282 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -42.130 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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -381.607698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.607698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.969422 (E_RNA) where: Base-Base interactions energy: -262.587 where: short stacking energy: -119.045 Base-Backbone interact. energy: -0.292 local terms energy: -121.089808 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -373.825142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.825142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.350504 (E_RNA) where: Base-Base interactions energy: -252.297 where: short stacking energy: -117.848 Base-Backbone interact. energy: 1.328 local terms energy: -123.381472 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -34.676 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -363.911728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.911728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.359511 (E_RNA) where: Base-Base interactions energy: -240.991 where: short stacking energy: -101.819 Base-Backbone interact. energy: -0.350 local terms energy: -123.018583 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -353.600305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.600305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.704874 (E_RNA) where: Base-Base interactions energy: -243.547 where: short stacking energy: -103.424 Base-Backbone interact. energy: 0.865 local terms energy: -112.023321 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -34.158 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: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -340.466610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.466610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.274360 (E_RNA) where: Base-Base interactions energy: -224.187 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.309 local terms energy: -116.778449 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -472.727419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.727419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.793331 (E_RNA) where: Base-Base interactions energy: -319.915 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.010 local terms energy: -152.867784 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -463.035195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.035195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.146757 (E_RNA) where: Base-Base interactions energy: -309.349 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.257 local terms energy: -153.540303 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -451.298070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.298070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.269513 (E_RNA) where: Base-Base interactions energy: -307.279 where: short stacking energy: -142.750 Base-Backbone interact. energy: 0.702 local terms energy: -146.693017 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -445.667179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.667179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.111411 (E_RNA) where: Base-Base interactions energy: -311.040 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.341 local terms energy: -135.730620 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 1.444 (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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -419.797555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.797555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.021364 (E_RNA) where: Base-Base interactions energy: -285.758 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.032 local terms energy: -134.231230 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -42.433 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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -388.694347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.694347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.036977 (E_RNA) where: Base-Base interactions energy: -263.414 where: short stacking energy: -125.534 Base-Backbone interact. energy: -0.140 local terms energy: -125.482213 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.560 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -376.908636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.908636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220316 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.004 local terms energy: -134.444276 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -33.433 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: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -365.388371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.388371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.648065 (E_RNA) where: Base-Base interactions energy: -256.211 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.368 local terms energy: -109.069058 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -38.183 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: 104 Temperature: 1.300000 Total energy: -351.220726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.220726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.415043 (E_RNA) where: Base-Base interactions energy: -236.446 where: short stacking energy: -111.627 Base-Backbone interact. energy: 0.512 local terms energy: -116.481377 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -31.593 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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -356.879037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.879037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.423885 (E_RNA) where: Base-Base interactions energy: -233.320 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.269 local terms energy: -123.835425 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -31.847 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: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -475.439445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.439445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.712245 (E_RNA) where: Base-Base interactions energy: -320.806 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.867 local terms energy: -154.038394 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -462.030583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.030583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.390362 (E_RNA) where: Base-Base interactions energy: -311.397 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.620 local terms energy: -151.373371 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -445.754798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.754798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.829575 (E_RNA) where: Base-Base interactions energy: -297.069 where: short stacking energy: -141.972 Base-Backbone interact. energy: -0.643 local terms energy: -148.117705 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -441.341673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.341673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.396691 (E_RNA) where: Base-Base interactions energy: -296.611 where: short stacking energy: -135.138 Base-Backbone interact. energy: -1.253 local terms energy: -143.532488 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -437.186206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.186206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.422735 (E_RNA) where: Base-Base interactions energy: -294.406 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.131 local terms energy: -142.885400 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -394.552703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.552703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.843087 (E_RNA) where: Base-Base interactions energy: -260.801 where: short stacking energy: -112.599 Base-Backbone interact. energy: -0.230 local terms energy: -133.812161 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -404.409496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.409496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.454096 (E_RNA) where: Base-Base interactions energy: -268.616 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.001 local terms energy: -135.837267 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -381.748439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.748439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.330226 (E_RNA) where: Base-Base interactions energy: -244.414 where: short stacking energy: -115.833 Base-Backbone interact. energy: -0.308 local terms energy: -137.608782 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -39.990 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: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -343.234543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.234543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.708747 (E_RNA) where: Base-Base interactions energy: -239.446 where: short stacking energy: -117.687 Base-Backbone interact. energy: -0.045 local terms energy: -104.217669 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -361.759532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.759532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.109625 (E_RNA) where: Base-Base interactions energy: -245.786 where: short stacking energy: -99.613 Base-Backbone interact. energy: -0.559 local terms energy: -115.764342 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -466.963429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.963429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.191708 (E_RNA) where: Base-Base interactions energy: -317.305 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.013 local terms energy: -149.873595 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -43.942 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: 106 Temperature: 0.950000 Total energy: -463.350452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.350452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.167649 (E_RNA) where: Base-Base interactions energy: -313.115 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.100 local terms energy: -151.953020 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -47.284 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: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -453.453866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.453866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.601283 (E_RNA) where: Base-Base interactions energy: -304.056 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.280 local terms energy: -149.264411 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -47.349 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -448.671950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.671950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.714305 (E_RNA) where: Base-Base interactions energy: -309.962 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.011 local terms energy: -140.741107 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -436.681087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.681087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.744775 (E_RNA) where: Base-Base interactions energy: -301.183 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.080 local terms energy: -135.481556 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -411.433156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.433156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.582474 (E_RNA) where: Base-Base interactions energy: -280.477 where: short stacking energy: -118.590 Base-Backbone interact. energy: -0.717 local terms energy: -131.388641 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -398.256711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.256711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.689186 (E_RNA) where: Base-Base interactions energy: -281.242 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.032 local terms energy: -118.415507 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -355.669375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.669375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.096675 (E_RNA) where: Base-Base interactions energy: -225.840 where: short stacking energy: -107.354 Base-Backbone interact. energy: 2.659 local terms energy: -132.915664 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -393.961056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.961056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.209614 (E_RNA) where: Base-Base interactions energy: -269.090 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.488 local terms energy: -126.631083 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -36.799 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: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -322.335439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.335439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.163819 (E_RNA) where: Base-Base interactions energy: -211.605 where: short stacking energy: -99.444 Base-Backbone interact. energy: -0.801 local terms energy: -111.757756 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -33.005 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -481.384112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.384112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.392830 (E_RNA) where: Base-Base interactions energy: -327.347 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.003 local terms energy: -154.042824 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -462.078620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.078620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.666532 (E_RNA) where: Base-Base interactions energy: -310.632 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.004 local terms energy: -153.030592 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -457.741320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.741320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.890410 (E_RNA) where: Base-Base interactions energy: -307.953 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.068 local terms energy: -149.869250 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -437.480445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.480445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.753766 (E_RNA) where: Base-Base interactions energy: -296.171 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.113 local terms energy: -141.469762 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -436.527295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.527295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.715996 (E_RNA) where: Base-Base interactions energy: -299.295 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.184 local terms energy: -137.236450 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -422.654808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.654808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.140319 (E_RNA) where: Base-Base interactions energy: -286.096 where: short stacking energy: -126.227 Base-Backbone interact. energy: 0.079 local terms energy: -137.123133 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -40.418 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: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -416.297577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.297577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.549883 (E_RNA) where: Base-Base interactions energy: -275.649 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.288 local terms energy: -140.613340 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -37.231 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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -385.972924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.972924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.552004 (E_RNA) where: Base-Base interactions energy: -266.257 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.285 local terms energy: -120.009411 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -35.005 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -369.377629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.377629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.721392 (E_RNA) where: Base-Base interactions energy: -247.739 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.191 local terms energy: -121.791010 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -328.854900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.854900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.175836 (E_RNA) where: Base-Base interactions energy: -212.935 where: short stacking energy: -104.698 Base-Backbone interact. energy: -0.184 local terms energy: -116.056571 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -467.093838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.093838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.378374 (E_RNA) where: Base-Base interactions energy: -323.153 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.525 local terms energy: -144.700526 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -469.248650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.248650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.424815 (E_RNA) where: Base-Base interactions energy: -315.116 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.216 local terms energy: -154.092686 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -44.241 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: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -479.635920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.635920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.724631 (E_RNA) where: Base-Base interactions energy: -337.032 where: short stacking energy: -152.486 Base-Backbone interact. energy: 0.646 local terms energy: -145.338431 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -439.537650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.537650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.699215 (E_RNA) where: Base-Base interactions energy: -292.867 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.713 local terms energy: -146.119251 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -42.347 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: 108 Temperature: 1.100000 Total energy: -426.650988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.650988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.819271 (E_RNA) where: Base-Base interactions energy: -280.391 where: short stacking energy: -133.005 Base-Backbone interact. energy: -0.283 local terms energy: -146.145238 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -42.407 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: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -386.858636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.858636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.044635 (E_RNA) where: Base-Base interactions energy: -259.773 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.368 local terms energy: -126.903438 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -423.306788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.306788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.726345 (E_RNA) where: Base-Base interactions energy: -289.349 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.448 local terms energy: -133.930078 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -40.011 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: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -358.454377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.454377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.724661 (E_RNA) where: Base-Base interactions energy: -241.824 where: short stacking energy: -98.601 Base-Backbone interact. energy: -0.493 local terms energy: -116.406838 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -31.806 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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -348.432707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.432707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.472627 (E_RNA) where: Base-Base interactions energy: -233.108 where: short stacking energy: -106.367 Base-Backbone interact. energy: -0.290 local terms energy: -116.074838 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -27.422 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -349.137267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.137267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.406565 (E_RNA) where: Base-Base interactions energy: -227.499 where: short stacking energy: -108.427 Base-Backbone interact. energy: -0.218 local terms energy: -121.689462 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -475.039131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.039131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.327262 (E_RNA) where: Base-Base interactions energy: -329.076 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.547 local terms energy: -146.704801 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -462.273323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.273323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.567621 (E_RNA) where: Base-Base interactions energy: -307.910 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.609 local terms energy: -154.048559 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -461.481611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.481611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.510136 (E_RNA) where: Base-Base interactions energy: -322.928 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.424 local terms energy: -138.157692 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -442.167747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.167747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.411858 (E_RNA) where: Base-Base interactions energy: -308.163 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.017 local terms energy: -134.232291 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -40.733 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: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -424.022762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.022762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.561491 (E_RNA) where: Base-Base interactions energy: -297.649 where: short stacking energy: -127.505 Base-Backbone interact. energy: -0.127 local terms energy: -126.785381 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -420.694927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.789768 (E_RNA) where: Base-Base interactions energy: -276.585 where: short stacking energy: -124.497 Base-Backbone interact. energy: -0.364 local terms energy: -143.840383 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -390.062661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.062661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.234095 (E_RNA) where: Base-Base interactions energy: -275.472 where: short stacking energy: -111.893 Base-Backbone interact. energy: 0.329 local terms energy: -115.090484 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -359.405594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.405594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.869919 (E_RNA) where: Base-Base interactions energy: -236.737 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.689 local terms energy: -122.444474 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -36.068 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: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -364.307972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.307972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.399639 (E_RNA) where: Base-Base interactions energy: -251.048 where: short stacking energy: -110.491 Base-Backbone interact. energy: -0.499 local terms energy: -114.852454 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -36.739 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: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -353.627395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.627395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.999999 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -119.270 Base-Backbone interact. energy: -0.104 local terms energy: -114.177217 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -28.106 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: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -468.100306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.100306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.468289 (E_RNA) where: Base-Base interactions energy: -328.013 where: short stacking energy: -149.979 Base-Backbone interact. energy: 0.463 local terms energy: -141.917703 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -43.329 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: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -464.168446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.168446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.129770 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.053 local terms energy: -146.838223 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -42.278 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: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -466.121010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.121010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.181021 (E_RNA) where: Base-Base interactions energy: -328.589 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.334 local terms energy: -137.258120 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -437.840714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.840714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.146883 (E_RNA) where: Base-Base interactions energy: -300.394 where: short stacking energy: -133.480 Base-Backbone interact. energy: -0.015 local terms energy: -137.738310 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -40.663 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: 110 Temperature: 1.100000 Total energy: -428.372879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.372879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.729054 (E_RNA) where: Base-Base interactions energy: -282.511 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.548 local terms energy: -145.669123 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -39.554 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: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -423.239213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.239213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.522702 (E_RNA) where: Base-Base interactions energy: -292.837 where: short stacking energy: -125.931 Base-Backbone interact. energy: 1.634 local terms energy: -132.320332 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -36.486 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -386.968625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.968625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.170428 (E_RNA) where: Base-Base interactions energy: -255.171 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.005 local terms energy: -131.994559 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -398.874966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.874966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.135907 (E_RNA) where: Base-Base interactions energy: -270.342 where: short stacking energy: -123.631 Base-Backbone interact. energy: -0.053 local terms energy: -129.740848 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -345.726436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.726436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.313807 (E_RNA) where: Base-Base interactions energy: -239.117 where: short stacking energy: -112.363 Base-Backbone interact. energy: -0.153 local terms energy: -107.043455 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -30.718 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: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -357.227446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.227446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.035070 (E_RNA) where: Base-Base interactions energy: -242.786 where: short stacking energy: -108.390 Base-Backbone interact. energy: -1.286 local terms energy: -113.962447 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -478.456184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.456184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.841828 (E_RNA) where: Base-Base interactions energy: -323.677 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.322 local terms energy: -154.842103 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -467.652297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.652297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.767954 (E_RNA) where: Base-Base interactions energy: -323.978 where: short stacking energy: -136.171 Base-Backbone interact. energy: 0.927 local terms energy: -144.716539 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -457.391260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.391260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.384815 (E_RNA) where: Base-Base interactions energy: -313.167 where: short stacking energy: -141.412 Base-Backbone interact. energy: -0.735 local terms energy: -145.482655 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -46.467 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -439.585512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.585512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.636099 (E_RNA) where: Base-Base interactions energy: -293.419 where: short stacking energy: -136.141 Base-Backbone interact. energy: 0.741 local terms energy: -146.958365 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -413.917363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.917363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.172661 (E_RNA) where: Base-Base interactions energy: -275.877 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.014 local terms energy: -138.281300 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -421.219401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.219401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.586411 (E_RNA) where: Base-Base interactions energy: -288.083 where: short stacking energy: -108.870 Base-Backbone interact. energy: 0.736 local terms energy: -134.239487 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -389.454181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.454181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.017759 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.143 local terms energy: -123.908304 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -413.053523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.053523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.394799 (E_RNA) where: Base-Base interactions energy: -280.976 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.118 local terms energy: -132.301097 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -41.456 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: 111 Temperature: 1.300000 Total energy: -356.646644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.646644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.147247 (E_RNA) where: Base-Base interactions energy: -240.741 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.290 local terms energy: -116.116497 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -29.368 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -349.908101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.908101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.319937 (E_RNA) where: Base-Base interactions energy: -240.602 where: short stacking energy: -116.944 Base-Backbone interact. energy: -0.538 local terms energy: -109.180166 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -480.876125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.876125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.903528 (E_RNA) where: Base-Base interactions energy: -331.331 where: short stacking energy: -145.131 Base-Backbone interact. energy: -1.080 local terms energy: -148.493091 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -461.376392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.376392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.773209 (E_RNA) where: Base-Base interactions energy: -317.116 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.288 local terms energy: -145.369807 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -45.679 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -464.238103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.238103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.718812 (E_RNA) where: Base-Base interactions energy: -310.063 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.292 local terms energy: -154.364348 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -439.252430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.252430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.892200 (E_RNA) where: Base-Base interactions energy: -307.409 where: short stacking energy: -135.882 Base-Backbone interact. energy: 3.052 local terms energy: -136.535037 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -42.263 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: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -435.553793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.553793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.105764 (E_RNA) where: Base-Base interactions energy: -285.742 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.163 local terms energy: -150.201028 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -44.268 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -395.991273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.991273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.192024 (E_RNA) where: Base-Base interactions energy: -252.555 where: short stacking energy: -113.292 Base-Backbone interact. energy: -0.541 local terms energy: -143.095677 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -415.666984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.666984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.833863 (E_RNA) where: Base-Base interactions energy: -279.648 where: short stacking energy: -136.875 Base-Backbone interact. energy: 0.877 local terms energy: -137.062246 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -38.832 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -378.182587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.182587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.296246 (E_RNA) where: Base-Base interactions energy: -245.098 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.276 local terms energy: -132.921655 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -31.699 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -365.285827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.285827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.177234 (E_RNA) where: Base-Base interactions energy: -241.803 where: short stacking energy: -103.732 Base-Backbone interact. energy: -0.090 local terms energy: -125.284356 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -31.178 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: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -365.029702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.029702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.971247 (E_RNA) where: Base-Base interactions energy: -246.934 where: short stacking energy: -123.852 Base-Backbone interact. energy: -0.114 local terms energy: -119.922979 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -478.984452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.984452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016988 (E_RNA) where: Base-Base interactions energy: -330.929 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.124 local terms energy: -147.964269 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -40.908 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -448.513525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.513525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.705686 (E_RNA) where: Base-Base interactions energy: -299.092 where: short stacking energy: -151.798 Base-Backbone interact. energy: 0.649 local terms energy: -150.262176 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -465.697891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.697891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.823033 (E_RNA) where: Base-Base interactions energy: -317.964 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.596 local terms energy: -147.263447 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -46.183 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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -440.210077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.210077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.073236 (E_RNA) where: Base-Base interactions energy: -294.744 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.123 local terms energy: -146.206090 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -432.203536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.203536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.376642 (E_RNA) where: Base-Base interactions energy: -295.483 where: short stacking energy: -139.240 Base-Backbone interact. energy: -1.030 local terms energy: -135.862819 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -425.340348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.340348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.563208 (E_RNA) where: Base-Base interactions energy: -291.970 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.098 local terms energy: -133.495229 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -392.539952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.539952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.321836 (E_RNA) where: Base-Base interactions energy: -268.640 where: short stacking energy: -123.227 Base-Backbone interact. energy: -0.433 local terms energy: -124.248651 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -371.508228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.508228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.131520 (E_RNA) where: Base-Base interactions energy: -251.867 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.174 local terms energy: -122.090503 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -359.496038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.496038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.975391 (E_RNA) where: Base-Base interactions energy: -230.548 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.100 local terms energy: -129.327138 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -344.887576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.887576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.684104 (E_RNA) where: Base-Base interactions energy: -233.019 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.066 local terms energy: -113.598302 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -481.803948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.803948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.890811 (E_RNA) where: Base-Base interactions energy: -342.475 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.102 local terms energy: -139.313677 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -446.152064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.152064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.294780 (E_RNA) where: Base-Base interactions energy: -293.947 where: short stacking energy: -142.882 Base-Backbone interact. energy: -0.797 local terms energy: -151.550359 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -41.153 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: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -449.634328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.634328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.947064 (E_RNA) where: Base-Base interactions energy: -314.362 where: short stacking energy: -134.185 Base-Backbone interact. energy: -0.032 local terms energy: -135.552985 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -450.048783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.048783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.422362 (E_RNA) where: Base-Base interactions energy: -308.425 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.607 local terms energy: -143.389945 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -42.246 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -429.499259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.499259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.842138 (E_RNA) where: Base-Base interactions energy: -294.239 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.087 local terms energy: -135.516060 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -36.176 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: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -408.587591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.587591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.927063 (E_RNA) where: Base-Base interactions energy: -278.700 where: short stacking energy: -120.263 Base-Backbone interact. energy: -0.130 local terms energy: -130.096586 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -31.653 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -369.681831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.681831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.233991 (E_RNA) where: Base-Base interactions energy: -246.899 where: short stacking energy: -112.832 Base-Backbone interact. energy: 0.056 local terms energy: -123.390884 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -32.765 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: 114 Temperature: 1.250000 Total energy: -393.074877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.074877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.687291 (E_RNA) where: Base-Base interactions energy: -268.558 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.144 local terms energy: -124.985634 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -362.751708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.751708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.897910 (E_RNA) where: Base-Base interactions energy: -239.287 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.117 local terms energy: -126.493818 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 3.146 (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: 114 Temperature: 1.350000 Total energy: -344.460077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.460077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.888161 (E_RNA) where: Base-Base interactions energy: -224.540 where: short stacking energy: -105.683 Base-Backbone interact. energy: -0.318 local terms energy: -120.030556 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -26.271 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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -479.800938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.800938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.041444 (E_RNA) where: Base-Base interactions energy: -327.893 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.125 local terms energy: -152.024369 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -464.274935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.274935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.467307 (E_RNA) where: Base-Base interactions energy: -314.161 where: short stacking energy: -136.167 Base-Backbone interact. energy: -0.099 local terms energy: -152.207965 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -452.677201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.677201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.806732 (E_RNA) where: Base-Base interactions energy: -314.421 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.044 local terms energy: -138.341675 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -450.218510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.218510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.426637 (E_RNA) where: Base-Base interactions energy: -318.975 where: short stacking energy: -137.482 Base-Backbone interact. energy: -0.630 local terms energy: -130.821333 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -39.696 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -423.391279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.391279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.984324 (E_RNA) where: Base-Base interactions energy: -291.971 where: short stacking energy: -125.018 Base-Backbone interact. energy: -0.053 local terms energy: -131.959999 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -41.263 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: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -408.240890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.240890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.392012 (E_RNA) where: Base-Base interactions energy: -284.245 where: short stacking energy: -132.272 Base-Backbone interact. energy: -0.633 local terms energy: -123.513771 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -40.902 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: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -377.502177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.502177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.502177 (E_RNA) where: Base-Base interactions energy: -253.641 where: short stacking energy: -121.658 Base-Backbone interact. energy: 0.975 local terms energy: -124.836106 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -375.484624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.484624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.599177 (E_RNA) where: Base-Base interactions energy: -258.643 where: short stacking energy: -100.947 Base-Backbone interact. energy: -1.005 local terms energy: -115.951283 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -27.352 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: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -376.601400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.601400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.494891 (E_RNA) where: Base-Base interactions energy: -250.382 where: short stacking energy: -126.611 Base-Backbone interact. energy: -0.023 local terms energy: -127.089678 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -343.463891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.463891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.113077 (E_RNA) where: Base-Base interactions energy: -219.196 where: short stacking energy: -89.858 Base-Backbone interact. energy: 0.458 local terms energy: -125.375299 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -26.593 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: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -476.380347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.380347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.646758 (E_RNA) where: Base-Base interactions energy: -325.058 where: short stacking energy: -141.089 Base-Backbone interact. energy: -0.831 local terms energy: -150.757444 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -468.454859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.454859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.703575 (E_RNA) where: Base-Base interactions energy: -323.934 where: short stacking energy: -147.292 Base-Backbone interact. energy: -0.101 local terms energy: -145.668430 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -458.116026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.116026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.291611 (E_RNA) where: Base-Base interactions energy: -324.186 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.015 local terms energy: -134.090342 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -40.410 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: 116 Temperature: 1.050000 Total energy: -444.281928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.281928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.357416 (E_RNA) where: Base-Base interactions energy: -305.763 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.879 local terms energy: -137.715690 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -42.821 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: 116 Temperature: 1.100000 Total energy: -438.436524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.436524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.689938 (E_RNA) where: Base-Base interactions energy: -306.915 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.020 local terms energy: -131.755022 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -417.576111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.576111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.151772 (E_RNA) where: Base-Base interactions energy: -284.338 where: short stacking energy: -125.469 Base-Backbone interact. energy: -0.242 local terms energy: -133.571950 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -39.517 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -385.907197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.907197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.286721 (E_RNA) where: Base-Base interactions energy: -266.686 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.244 local terms energy: -119.357248 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -379.381337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.381337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.173082 (E_RNA) where: Base-Base interactions energy: -262.137 where: short stacking energy: -110.334 Base-Backbone interact. energy: 0.290 local terms energy: -118.326382 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -367.561443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.561443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.395620 (E_RNA) where: Base-Base interactions energy: -246.179 where: short stacking energy: -127.275 Base-Backbone interact. energy: -0.369 local terms energy: -121.848306 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -36.412 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -354.127507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.127507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.178935 (E_RNA) where: Base-Base interactions energy: -233.497 where: short stacking energy: -100.787 Base-Backbone interact. energy: -0.079 local terms energy: -122.603421 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -478.790192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.790192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.059746 (E_RNA) where: Base-Base interactions energy: -323.784 where: short stacking energy: -138.321 Base-Backbone interact. energy: 0.227 local terms energy: -155.502773 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -447.120590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.120590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.268323 (E_RNA) where: Base-Base interactions energy: -316.368 where: short stacking energy: -141.450 Base-Backbone interact. energy: -0.109 local terms energy: -130.790778 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -39.326 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -464.618736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.618736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.663603 (E_RNA) where: Base-Base interactions energy: -314.575 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.001 local terms energy: -151.087202 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -43.045 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -435.813545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.813545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.981454 (E_RNA) where: Base-Base interactions energy: -302.482 where: short stacking energy: -132.261 Base-Backbone interact. energy: 0.349 local terms energy: -133.847556 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -439.526574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.526574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.585837 (E_RNA) where: Base-Base interactions energy: -296.846 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.172 local terms energy: -142.567742 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -42.745 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: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -432.618730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.618730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.648318 (E_RNA) where: Base-Base interactions energy: -296.308 where: short stacking energy: -129.737 Base-Backbone interact. energy: -1.850 local terms energy: -135.489632 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -35.797 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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -410.803562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.803562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.540050 (E_RNA) where: Base-Base interactions energy: -275.559 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.361 local terms energy: -136.619446 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -376.022737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.022737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.560775 (E_RNA) where: Base-Base interactions energy: -245.521 where: short stacking energy: -119.217 Base-Backbone interact. energy: -0.159 local terms energy: -130.881053 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -385.124504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.124504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.367800 (E_RNA) where: Base-Base interactions energy: -256.456 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.020 local terms energy: -128.892288 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -355.361647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.361647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.576431 (E_RNA) where: Base-Base interactions energy: -237.808 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.336 local terms energy: -117.433290 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -30.096 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: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -469.932078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.932078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.427778 (E_RNA) where: Base-Base interactions energy: -326.731 where: short stacking energy: -134.277 Base-Backbone interact. energy: -0.635 local terms energy: -143.061408 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -40.236 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: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -463.305029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.305029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.372756 (E_RNA) where: Base-Base interactions energy: -321.397 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.250 local terms energy: -141.726547 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -443.958284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.958284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.098358 (E_RNA) where: Base-Base interactions energy: -307.477 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.367 local terms energy: -137.254372 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -406.638566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.638566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.738874 (E_RNA) where: Base-Base interactions energy: -283.435 where: short stacking energy: -133.609 Base-Backbone interact. energy: -0.085 local terms energy: -123.219194 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -435.765933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.765933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.816230 (E_RNA) where: Base-Base interactions energy: -301.294 where: short stacking energy: -135.735 Base-Backbone interact. energy: -1.407 local terms energy: -133.115290 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -432.992214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.992214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.488444 (E_RNA) where: Base-Base interactions energy: -288.532 where: short stacking energy: -127.894 Base-Backbone interact. energy: -0.059 local terms energy: -145.898033 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -44.165 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: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -383.559840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.559840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.181721 (E_RNA) where: Base-Base interactions energy: -254.866 where: short stacking energy: -115.349 Base-Backbone interact. energy: -0.215 local terms energy: -129.100804 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -34.423 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: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -389.701622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.701622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.972550 (E_RNA) where: Base-Base interactions energy: -259.750 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.930 local terms energy: -129.292309 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -30.753 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -385.329819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.329819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.744520 (E_RNA) where: Base-Base interactions energy: -254.550 where: short stacking energy: -107.507 Base-Backbone interact. energy: 0.157 local terms energy: -131.351327 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -34.988 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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -353.827049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.827049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.392495 (E_RNA) where: Base-Base interactions energy: -237.714 where: short stacking energy: -115.129 Base-Backbone interact. energy: -0.297 local terms energy: -117.382027 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -475.467561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.467561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.613085 (E_RNA) where: Base-Base interactions energy: -325.904 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.033 local terms energy: -149.676382 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -41.775 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -454.825761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.825761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.965175 (E_RNA) where: Base-Base interactions energy: -308.384 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.448 local terms energy: -146.133672 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -48.164 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -456.141324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.141324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.169187 (E_RNA) where: Base-Base interactions energy: -318.855 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.458 local terms energy: -136.855958 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -435.032202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.032202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.189332 (E_RNA) where: Base-Base interactions energy: -299.681 where: short stacking energy: -141.803 Base-Backbone interact. energy: 1.359 local terms energy: -136.866578 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -435.681851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.681851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.795474 (E_RNA) where: Base-Base interactions energy: -294.517 where: short stacking energy: -134.707 Base-Backbone interact. energy: 0.247 local terms energy: -141.525546 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -41.436 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -441.086734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.086734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.993717 (E_RNA) where: Base-Base interactions energy: -306.095 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.008 local terms energy: -136.890788 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 1.907 (S_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: -402.076476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.076476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.438336 (E_RNA) where: Base-Base interactions energy: -271.557 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.263 local terms energy: -130.619011 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -356.555906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.555906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.874352 (E_RNA) where: Base-Base interactions energy: -248.619 where: short stacking energy: -118.602 Base-Backbone interact. energy: 0.199 local terms energy: -108.454184 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -27.907 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: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -358.154158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.154158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.755678 (E_RNA) where: Base-Base interactions energy: -247.119 where: short stacking energy: -108.118 Base-Backbone interact. energy: -0.190 local terms energy: -111.446461 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -344.881154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.881154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.363930 (E_RNA) where: Base-Base interactions energy: -227.275 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.255 local terms energy: -117.833816 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -29.077 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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -475.215798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.215798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.517695 (E_RNA) where: Base-Base interactions energy: -331.883 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.191 local terms energy: -143.443357 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -460.584352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.584352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.113954 (E_RNA) where: Base-Base interactions energy: -318.295 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.960 local terms energy: -141.859200 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -454.078166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.078166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.160083 (E_RNA) where: Base-Base interactions energy: -309.926 where: short stacking energy: -149.588 Base-Backbone interact. energy: -0.003 local terms energy: -144.230589 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -441.032346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.032346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.116346 (E_RNA) where: Base-Base interactions energy: -299.654 where: short stacking energy: -128.766 Base-Backbone interact. energy: 0.433 local terms energy: -141.895964 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -426.872836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.872836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.536824 (E_RNA) where: Base-Base interactions energy: -297.150 where: short stacking energy: -135.756 Base-Backbone interact. energy: 0.246 local terms energy: -132.632985 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -422.270439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.270439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.524893 (E_RNA) where: Base-Base interactions energy: -285.806 where: short stacking energy: -127.901 Base-Backbone interact. energy: -0.346 local terms energy: -136.373346 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -422.884172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.884172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.246953 (E_RNA) where: Base-Base interactions energy: -288.732 where: short stacking energy: -130.348 Base-Backbone interact. energy: -0.173 local terms energy: -134.341763 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -36.277 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -396.843915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.843915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.350987 (E_RNA) where: Base-Base interactions energy: -263.736 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.205 local terms energy: -133.409905 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -39.151 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: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -348.835586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.835586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.470428 (E_RNA) where: Base-Base interactions energy: -234.238 where: short stacking energy: -105.781 Base-Backbone interact. energy: -0.757 local terms energy: -115.475317 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -325.673812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.673812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.754387 (E_RNA) where: Base-Base interactions energy: -221.050 where: short stacking energy: -93.728 Base-Backbone interact. energy: -0.195 local terms energy: -104.508907 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -471.845515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.845515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.919074 (E_RNA) where: Base-Base interactions energy: -326.914 where: short stacking energy: -138.850 Base-Backbone interact. energy: -0.656 local terms energy: -144.348574 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -41.258 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -470.019023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.019023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.032875 (E_RNA) where: Base-Base interactions energy: -323.853 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.063 local terms energy: -146.116705 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -45.491 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -441.554637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.554637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.687890 (E_RNA) where: Base-Base interactions energy: -305.131 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.367 local terms energy: -136.190496 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -438.514028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.514028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.710012 (E_RNA) where: Base-Base interactions energy: -301.226 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.031 local terms energy: -137.453887 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -425.574461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.574461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.907710 (E_RNA) where: Base-Base interactions energy: -297.756 where: short stacking energy: -124.715 Base-Backbone interact. energy: 1.786 local terms energy: -129.937688 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -31.074 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: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -422.199593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.199593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.056444 (E_RNA) where: Base-Base interactions energy: -294.219 where: short stacking energy: -123.357 Base-Backbone interact. energy: -0.195 local terms energy: -128.642783 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -38.420 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -417.916909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.916909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.022879 (E_RNA) where: Base-Base interactions energy: -294.239 where: short stacking energy: -127.163 Base-Backbone interact. energy: -0.031 local terms energy: -123.753136 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -35.762 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -368.177178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.177178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.176926 (E_RNA) where: Base-Base interactions energy: -241.943 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.114 local terms energy: -129.119713 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -361.989025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.989025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.152579 (E_RNA) where: Base-Base interactions energy: -262.083 where: short stacking energy: -117.513 Base-Backbone interact. energy: 0.243 local terms energy: -100.311652 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -349.614997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.614997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.875255 (E_RNA) where: Base-Base interactions energy: -228.960 where: short stacking energy: -104.374 Base-Backbone interact. energy: -0.070 local terms energy: -120.845297 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -29.432 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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -482.188899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.188899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.264927 (E_RNA) where: Base-Base interactions energy: -338.113 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.087 local terms energy: -144.064422 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -459.329459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.329459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.497240 (E_RNA) where: Base-Base interactions energy: -317.489 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.004 local terms energy: -142.004197 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -41.945 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -461.805795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.805795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.503330 (E_RNA) where: Base-Base interactions energy: -316.235 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.025 local terms energy: -146.243871 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -46.580 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: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -449.030197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.030197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.124631 (E_RNA) where: Base-Base interactions energy: -300.643 where: short stacking energy: -125.369 Base-Backbone interact. energy: -0.227 local terms energy: -148.254572 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -36.842 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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -423.665513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.665513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.034458 (E_RNA) where: Base-Base interactions energy: -291.214 where: short stacking energy: -129.378 Base-Backbone interact. energy: -0.879 local terms energy: -131.941271 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -413.080248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.080248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.424782 (E_RNA) where: Base-Base interactions energy: -274.943 where: short stacking energy: -123.987 Base-Backbone interact. energy: -0.493 local terms energy: -137.988441 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -38.260 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: 122 Temperature: 1.200000 Total energy: -416.563654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.563654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.904389 (E_RNA) where: Base-Base interactions energy: -294.748 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.168 local terms energy: -122.989160 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -376.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.607653 (E_RNA) where: Base-Base interactions energy: -252.879 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.343 local terms energy: -125.386239 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -365.883971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.883971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.847121 (E_RNA) where: Base-Base interactions energy: -253.502 where: short stacking energy: -112.532 Base-Backbone interact. energy: 2.336 local terms energy: -115.681358 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -31.766 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: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -344.879337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.879337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.424967 (E_RNA) where: Base-Base interactions energy: -224.463 where: short stacking energy: -98.139 Base-Backbone interact. energy: 0.196 local terms energy: -121.158469 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -481.038538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.038538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.087392 (E_RNA) where: Base-Base interactions energy: -324.934 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.192 local terms energy: -155.960798 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -472.468740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.468740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.546897 (E_RNA) where: Base-Base interactions energy: -319.783 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.170 local terms energy: -152.593963 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -45.544 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: 123 Temperature: 1.000000 Total energy: -459.792651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.792651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.256214 (E_RNA) where: Base-Base interactions energy: -315.668 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.288 local terms energy: -145.299651 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -44.871 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -441.753153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.753153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.142052 (E_RNA) where: Base-Base interactions energy: -299.100 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.142 local terms energy: -142.899917 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -45.380 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -433.683388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.683388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.921091 (E_RNA) where: Base-Base interactions energy: -302.821 where: short stacking energy: -135.545 Base-Backbone interact. energy: 0.772 local terms energy: -131.872169 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -37.589 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -381.211141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.211141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.290368 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -121.887 Base-Backbone interact. energy: -1.435 local terms energy: -125.833381 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -416.603053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.603053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.884625 (E_RNA) where: Base-Base interactions energy: -289.814 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.003 local terms energy: -127.066943 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -358.722322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.722322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.854475 (E_RNA) where: Base-Base interactions energy: -233.543 where: short stacking energy: -105.097 Base-Backbone interact. energy: 1.716 local terms energy: -127.027197 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -29.552 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -354.854926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.854926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.990579 (E_RNA) where: Base-Base interactions energy: -242.018 where: short stacking energy: -103.082 Base-Backbone interact. energy: -0.537 local terms energy: -112.435569 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -29.591 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: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -357.462020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.462020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.946510 (E_RNA) where: Base-Base interactions energy: -232.522 where: short stacking energy: -101.770 Base-Backbone interact. energy: -0.297 local terms energy: -125.127839 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -473.242846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.361555 (E_RNA) where: Base-Base interactions energy: -329.819 where: short stacking energy: -143.784 Base-Backbone interact. energy: -0.175 local terms energy: -143.367688 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -464.697433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.697433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.815914 (E_RNA) where: Base-Base interactions energy: -311.070 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.488 local terms energy: -153.257948 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -42.177 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: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -451.943303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.943303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.511180 (E_RNA) where: Base-Base interactions energy: -306.185 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.255 local terms energy: -147.071570 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -438.487589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.487589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.784606 (E_RNA) where: Base-Base interactions energy: -296.715 where: short stacking energy: -137.853 Base-Backbone interact. energy: 0.325 local terms energy: -142.394599 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -42.776 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -434.856480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.856480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.126477 (E_RNA) where: Base-Base interactions energy: -291.351 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.004 local terms energy: -143.771117 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -42.444 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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -387.168109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.168109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.444666 (E_RNA) where: Base-Base interactions energy: -272.145 where: short stacking energy: -124.497 Base-Backbone interact. energy: 0.080 local terms energy: -115.379078 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -406.776260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.776260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.410772 (E_RNA) where: Base-Base interactions energy: -277.862 where: short stacking energy: -123.901 Base-Backbone interact. energy: -0.175 local terms energy: -129.374043 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -366.202003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.202003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.544225 (E_RNA) where: Base-Base interactions energy: -252.424 where: short stacking energy: -116.672 Base-Backbone interact. energy: 0.155 local terms energy: -114.275825 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -366.374209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.374209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.459864 (E_RNA) where: Base-Base interactions energy: -238.790 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.418 local terms energy: -128.251901 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -32.868 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -347.170795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.170795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.800171 (E_RNA) where: Base-Base interactions energy: -224.593 where: short stacking energy: -105.539 Base-Backbone interact. energy: -0.281 local terms energy: -122.926006 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -481.173818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.173818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.285814 (E_RNA) where: Base-Base interactions energy: -326.859 where: short stacking energy: -136.573 Base-Backbone interact. energy: -1.051 local terms energy: -153.375967 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -41.489 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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -461.105497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.105497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.229212 (E_RNA) where: Base-Base interactions energy: -306.799 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.873 local terms energy: -153.557078 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -433.275461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.275461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.826024 (E_RNA) where: Base-Base interactions energy: -302.193 where: short stacking energy: -124.705 Base-Backbone interact. energy: 0.029 local terms energy: -131.662051 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -36.097 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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -443.113473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.113473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.201370 (E_RNA) where: Base-Base interactions energy: -301.854 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.002 local terms energy: -141.346279 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -43.690 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: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -442.523282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.523282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.703002 (E_RNA) where: Base-Base interactions energy: -290.728 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.002 local terms energy: -151.972860 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -46.493 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -424.194705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.194705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.208264 (E_RNA) where: Base-Base interactions energy: -292.469 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.096 local terms energy: -131.643601 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -419.562987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.562987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.837599 (E_RNA) where: Base-Base interactions energy: -281.978 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.071 local terms energy: -137.788826 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -375.386982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.386982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.627386 (E_RNA) where: Base-Base interactions energy: -237.395 where: short stacking energy: -99.857 Base-Backbone interact. energy: -0.256 local terms energy: -137.976597 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -375.052463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.052463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.421077 (E_RNA) where: Base-Base interactions energy: -251.781 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.101 local terms energy: -124.538291 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -337.285363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.285363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.713328 (E_RNA) where: Base-Base interactions energy: -223.445 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.172 local terms energy: -114.097096 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -27.324 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: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -476.695944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.695944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.751545 (E_RNA) where: Base-Base interactions energy: -333.908 where: short stacking energy: -145.097 Base-Backbone interact. energy: 0.332 local terms energy: -143.175341 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -463.798724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.798724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.874682 (E_RNA) where: Base-Base interactions energy: -308.543 where: short stacking energy: -149.037 Base-Backbone interact. energy: -0.526 local terms energy: -154.805995 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -45.607 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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -452.820359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.820359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.856620 (E_RNA) where: Base-Base interactions energy: -305.722 where: short stacking energy: -134.101 Base-Backbone interact. energy: -0.248 local terms energy: -146.886734 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -436.226196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.226196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.942344 (E_RNA) where: Base-Base interactions energy: -307.335 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.048 local terms energy: -130.558479 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -46.318 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -444.197271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.197271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.259452 (E_RNA) where: Base-Base interactions energy: -302.409 where: short stacking energy: -131.133 Base-Backbone interact. energy: -0.809 local terms energy: -141.041355 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -40.291 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -434.862780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.862780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.992791 (E_RNA) where: Base-Base interactions energy: -300.072 where: short stacking energy: -143.277 Base-Backbone interact. energy: 2.020 local terms energy: -136.940472 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -42.404 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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -409.131050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.131050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.371050 (E_RNA) where: Base-Base interactions energy: -281.030 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.592 local terms energy: -127.748714 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -38.948 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: 126 Temperature: 1.250000 Total energy: -380.813801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.813801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.490017 (E_RNA) where: Base-Base interactions energy: -258.991 where: short stacking energy: -121.633 Base-Backbone interact. energy: -0.596 local terms energy: -121.903202 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -361.153292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.153292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.336552 (E_RNA) where: Base-Base interactions energy: -237.427 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.302 local terms energy: -123.608012 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -352.447104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.447104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.640128 (E_RNA) where: Base-Base interactions energy: -231.127 where: short stacking energy: -111.241 Base-Backbone interact. energy: -0.217 local terms energy: -125.296725 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 4.193 (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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -477.046611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.046611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.075301 (E_RNA) where: Base-Base interactions energy: -328.266 where: short stacking energy: -143.401 Base-Backbone interact. energy: -0.206 local terms energy: -148.603498 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -459.410134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.410134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.562916 (E_RNA) where: Base-Base interactions energy: -312.016 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.013 local terms energy: -147.533329 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -457.145802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.145802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.310316 (E_RNA) where: Base-Base interactions energy: -302.167 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.642 local terms energy: -154.502005 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -45.759 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: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -456.552457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.552457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.592471 (E_RNA) where: Base-Base interactions energy: -312.582 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.098 local terms energy: -144.911958 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -428.294006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.294006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.433756 (E_RNA) where: Base-Base interactions energy: -283.523 where: short stacking energy: -129.877 Base-Backbone interact. energy: -0.671 local terms energy: -144.240102 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -41.292 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -416.194107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.194107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.546610 (E_RNA) where: Base-Base interactions energy: -286.679 where: short stacking energy: -136.535 Base-Backbone interact. energy: 0.089 local terms energy: -129.955982 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -39.114 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: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -423.419564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.419564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.588983 (E_RNA) where: Base-Base interactions energy: -287.855 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.022 local terms energy: -135.712189 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -377.087792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.087792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.563574 (E_RNA) where: Base-Base interactions energy: -252.644 where: short stacking energy: -121.924 Base-Backbone interact. energy: -0.042 local terms energy: -124.878033 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -367.359423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.359423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.484696 (E_RNA) where: Base-Base interactions energy: -247.534 where: short stacking energy: -110.009 Base-Backbone interact. energy: -0.644 local terms energy: -119.306117 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -350.428350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.428350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.510086 (E_RNA) where: Base-Base interactions energy: -227.083 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.183 local terms energy: -123.243517 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -479.656486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.656486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.715124 (E_RNA) where: Base-Base interactions energy: -335.673 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.090 local terms energy: -143.952573 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -37.581 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -457.885787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.885787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.524673 (E_RNA) where: Base-Base interactions energy: -302.266 where: short stacking energy: -137.962 Base-Backbone interact. energy: -0.001 local terms energy: -156.257394 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -461.398693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.398693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.456967 (E_RNA) where: Base-Base interactions energy: -314.908 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.063 local terms energy: -146.486546 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -443.418510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.418510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.035276 (E_RNA) where: Base-Base interactions energy: -298.079 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.580 local terms energy: -145.376241 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -43.826 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -424.424765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.424765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.967687 (E_RNA) where: Base-Base interactions energy: -288.067 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.018 local terms energy: -136.882011 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -42.184 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -427.980430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.980430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.210734 (E_RNA) where: Base-Base interactions energy: -295.480 where: short stacking energy: -123.684 Base-Backbone interact. energy: -0.542 local terms energy: -134.189483 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -422.221094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.221094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.675568 (E_RNA) where: Base-Base interactions energy: -276.942 where: short stacking energy: -130.982 Base-Backbone interact. energy: -0.029 local terms energy: -145.704287 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -43.934 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -377.340389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.340389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.458945 (E_RNA) where: Base-Base interactions energy: -269.969 where: short stacking energy: -124.183 Base-Backbone interact. energy: -0.211 local terms energy: -109.278286 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -34.429 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: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -364.787048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.787048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.211874 (E_RNA) where: Base-Base interactions energy: -250.052 where: short stacking energy: -107.856 Base-Backbone interact. energy: -0.061 local terms energy: -115.098971 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -347.800540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.800540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.350872 (E_RNA) where: Base-Base interactions energy: -234.876 where: short stacking energy: -100.118 Base-Backbone interact. energy: 1.830 local terms energy: -115.305201 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -477.925245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.925245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.099820 (E_RNA) where: Base-Base interactions energy: -333.454 where: short stacking energy: -146.291 Base-Backbone interact. energy: -0.112 local terms energy: -144.534096 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -456.713773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.713773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.164030 (E_RNA) where: Base-Base interactions energy: -306.879 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.057 local terms energy: -150.228086 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -449.523842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.523842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.664372 (E_RNA) where: Base-Base interactions energy: -303.127 where: short stacking energy: -137.922 Base-Backbone interact. energy: -0.212 local terms energy: -146.326275 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -441.226471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.226471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.826210 (E_RNA) where: Base-Base interactions energy: -303.789 where: short stacking energy: -144.615 Base-Backbone interact. energy: -0.157 local terms energy: -137.879595 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -41.694 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: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -437.845649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.845649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.158018 (E_RNA) where: Base-Base interactions energy: -298.926 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.127 local terms energy: -139.104661 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -46.566 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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -426.640709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.640709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.075307 (E_RNA) where: Base-Base interactions energy: -294.442 where: short stacking energy: -124.733 Base-Backbone interact. energy: 0.329 local terms energy: -134.961519 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -389.839742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.839742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.362423 (E_RNA) where: Base-Base interactions energy: -276.641 where: short stacking energy: -122.413 Base-Backbone interact. energy: -0.078 local terms energy: -114.643877 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -38.428 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -378.238608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.238608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.534836 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -112.460 Base-Backbone interact. energy: -0.176 local terms energy: -126.214668 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -363.945832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.945832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.292066 (E_RNA) where: Base-Base interactions energy: -240.763 where: short stacking energy: -111.328 Base-Backbone interact. energy: -0.068 local terms energy: -123.460797 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -351.410719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.410719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.737177 (E_RNA) where: Base-Base interactions energy: -257.200 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.781 local terms energy: -93.756425 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -474.254072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.254072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.336598 (E_RNA) where: Base-Base interactions energy: -331.347 where: short stacking energy: -141.569 Base-Backbone interact. energy: -0.590 local terms energy: -142.399553 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -39.568 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -467.024108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.024108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.158974 (E_RNA) where: Base-Base interactions energy: -315.256 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.009 local terms energy: -151.893392 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -45.275 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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -456.421025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.421025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.560003 (E_RNA) where: Base-Base interactions energy: -311.868 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.000 local terms energy: -144.691350 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -439.152782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.152782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.536941 (E_RNA) where: Base-Base interactions energy: -301.890 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.605 local terms energy: -137.041884 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -423.772724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.772724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.880148 (E_RNA) where: Base-Base interactions energy: -292.774 where: short stacking energy: -129.357 Base-Backbone interact. energy: -0.630 local terms energy: -130.475215 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -428.448945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.448945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.502443 (E_RNA) where: Base-Base interactions energy: -295.402 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.136 local terms energy: -132.964516 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -41.054 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -377.226929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.226929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.751683 (E_RNA) where: Base-Base interactions energy: -253.037 where: short stacking energy: -97.583 Base-Backbone interact. energy: -1.020 local terms energy: -123.694494 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -30.466 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -398.668216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.668216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.041005 (E_RNA) where: Base-Base interactions energy: -259.232 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.163 local terms energy: -139.646576 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -348.253460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.253460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.587629 (E_RNA) where: Base-Base interactions energy: -250.266 where: short stacking energy: -101.674 Base-Backbone interact. energy: 0.239 local terms energy: -98.560721 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -26.894 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -351.287438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.287438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.434419 (E_RNA) where: Base-Base interactions energy: -250.643 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.100 local terms energy: -100.691070 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -478.124170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.124170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.307341 (E_RNA) where: Base-Base interactions energy: -333.805 where: short stacking energy: -149.588 Base-Backbone interact. energy: -0.212 local terms energy: -144.290186 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -466.279689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.279689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.353360 (E_RNA) where: Base-Base interactions energy: -308.522 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.123 local terms energy: -157.707511 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -46.128 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -451.235292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.235292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.457752 (E_RNA) where: Base-Base interactions energy: -316.450 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.189 local terms energy: -135.818438 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -38.590 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -455.636440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.636440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.825560 (E_RNA) where: Base-Base interactions energy: -304.996 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.489 local terms energy: -150.340390 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -45.528 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -427.152427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.152427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.478257 (E_RNA) where: Base-Base interactions energy: -296.786 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.282 local terms energy: -130.410870 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -414.513373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.513373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.818961 (E_RNA) where: Base-Base interactions energy: -283.346 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.223 local terms energy: -131.249746 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -40.448 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -395.836739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.836739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.112742 (E_RNA) where: Base-Base interactions energy: -273.819 where: short stacking energy: -126.998 Base-Backbone interact. energy: -1.157 local terms energy: -121.136644 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -34.054 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: 131 Temperature: 1.250000 Total energy: -387.030186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.030186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.838477 (E_RNA) where: Base-Base interactions energy: -259.079 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.049 local terms energy: -128.710639 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -36.971 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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -354.279594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.279594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.547350 (E_RNA) where: Base-Base interactions energy: -242.402 where: short stacking energy: -114.312 Base-Backbone interact. energy: -0.548 local terms energy: -111.596938 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -342.328153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.328153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.656567 (E_RNA) where: Base-Base interactions energy: -231.188 where: short stacking energy: -101.637 Base-Backbone interact. energy: -0.310 local terms energy: -111.158360 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -29.302 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: 132 Temperature: 0.900000 Total energy: -470.985241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.985241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.496135 (E_RNA) where: Base-Base interactions energy: -319.669 where: short stacking energy: -138.692 Base-Backbone interact. energy: 0.381 local terms energy: -152.208220 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -38.999 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: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -473.809478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.809478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.811313 (E_RNA) where: Base-Base interactions energy: -332.043 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.471 local terms energy: -141.297171 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -442.177239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.177239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.299277 (E_RNA) where: Base-Base interactions energy: -291.878 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.433 local terms energy: -149.988116 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -42.155 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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -441.967533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.967533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.991754 (E_RNA) where: Base-Base interactions energy: -298.344 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.975 local terms energy: -142.672622 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -440.644775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.644775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.780761 (E_RNA) where: Base-Base interactions energy: -301.623 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.199 local terms energy: -138.959046 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -410.911510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.911510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.050047 (E_RNA) where: Base-Base interactions energy: -288.131 where: short stacking energy: -128.308 Base-Backbone interact. energy: -0.109 local terms energy: -122.810739 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -36.125 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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -410.477648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.477648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.762857 (E_RNA) where: Base-Base interactions energy: -275.236 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.061 local terms energy: -135.465311 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -41.419 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -388.327945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.327945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771621 (E_RNA) where: Base-Base interactions energy: -266.338 where: short stacking energy: -134.865 Base-Backbone interact. energy: -0.207 local terms energy: -122.226246 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -370.727970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.727970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.384787 (E_RNA) where: Base-Base interactions energy: -245.553 where: short stacking energy: -109.271 Base-Backbone interact. energy: -0.148 local terms energy: -125.684471 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -350.256601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.256601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.499848 (E_RNA) where: Base-Base interactions energy: -243.983 where: short stacking energy: -107.700 Base-Backbone interact. energy: -0.320 local terms energy: -106.196429 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -29.921 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -471.913741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.913741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.018076 (E_RNA) where: Base-Base interactions energy: -332.673 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.078 local terms energy: -140.267199 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -39.596 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -468.467437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.467437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.617993 (E_RNA) where: Base-Base interactions energy: -320.925 where: short stacking energy: -134.969 Base-Backbone interact. energy: -0.117 local terms energy: -147.575517 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -40.765 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -450.342692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.342692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.500971 (E_RNA) where: Base-Base interactions energy: -304.165 where: short stacking energy: -148.763 Base-Backbone interact. energy: 0.497 local terms energy: -146.833409 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -449.904816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.904816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.926593 (E_RNA) where: Base-Base interactions energy: -313.453 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.760 local terms energy: -135.713734 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -438.411104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.411104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.744079 (E_RNA) where: Base-Base interactions energy: -291.191 where: short stacking energy: -131.552 Base-Backbone interact. energy: -0.719 local terms energy: -146.833398 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -37.410 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -426.582502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.582502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.916462 (E_RNA) where: Base-Base interactions energy: -290.562 where: short stacking energy: -134.666 Base-Backbone interact. energy: -0.585 local terms energy: -136.769893 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -41.028 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -409.681005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.681005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.776105 (E_RNA) where: Base-Base interactions energy: -290.827 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.031 local terms energy: -120.917584 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -41.308 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -362.014038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.014038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.270167 (E_RNA) where: Base-Base interactions energy: -245.459 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.133 local terms energy: -116.677672 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -32.674 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: 133 Temperature: 1.300000 Total energy: -382.421032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.421032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.535661 (E_RNA) where: Base-Base interactions energy: -250.242 where: short stacking energy: -119.049 Base-Backbone interact. energy: -0.597 local terms energy: -131.695804 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -358.563249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.563249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.241620 (E_RNA) where: Base-Base interactions energy: -229.542 where: short stacking energy: -109.165 Base-Backbone interact. energy: -0.133 local terms energy: -129.566423 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -36.856 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: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -480.682564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.682564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.884484 (E_RNA) where: Base-Base interactions energy: -333.287 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.380 local terms energy: -147.216943 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -471.831925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.831925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.364541 (E_RNA) where: Base-Base interactions energy: -329.361 where: short stacking energy: -137.306 Base-Backbone interact. energy: -0.483 local terms energy: -142.520419 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -443.456244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.456244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.666098 (E_RNA) where: Base-Base interactions energy: -305.548 where: short stacking energy: -128.264 Base-Backbone interact. energy: -0.126 local terms energy: -137.993040 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -437.800575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.800575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.875449 (E_RNA) where: Base-Base interactions energy: -296.995 where: short stacking energy: -142.043 Base-Backbone interact. energy: -0.003 local terms energy: -140.877780 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -432.775600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.775600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.042501 (E_RNA) where: Base-Base interactions energy: -302.388 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.554 local terms energy: -130.101019 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -423.306859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.306859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.294227 (E_RNA) where: Base-Base interactions energy: -282.724 where: short stacking energy: -130.004 Base-Backbone interact. energy: -0.517 local terms energy: -142.052678 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 1.987 (S_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: 134 Temperature: 1.200000 Total energy: -406.232162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.232162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.650765 (E_RNA) where: Base-Base interactions energy: -283.554 where: short stacking energy: -123.934 Base-Backbone interact. energy: -0.326 local terms energy: -124.770199 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -367.889565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.889565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.349587 (E_RNA) where: Base-Base interactions energy: -244.212 where: short stacking energy: -122.299 Base-Backbone interact. energy: 1.584 local terms energy: -125.721193 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -362.794398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.794398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.854722 (E_RNA) where: Base-Base interactions energy: -248.171 where: short stacking energy: -117.656 Base-Backbone interact. energy: -0.728 local terms energy: -113.956173 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -360.940224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.940224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.201856 (E_RNA) where: Base-Base interactions energy: -238.761 where: short stacking energy: -112.269 Base-Backbone interact. energy: -0.205 local terms energy: -122.234896 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -478.038656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.038656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.183624 (E_RNA) where: Base-Base interactions energy: -334.138 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.684 local terms energy: -143.361371 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -449.323073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.323073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.392364 (E_RNA) where: Base-Base interactions energy: -306.508 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.733 local terms energy: -142.151103 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -463.302228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.302228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.585250 (E_RNA) where: Base-Base interactions energy: -321.191 where: short stacking energy: -139.754 Base-Backbone interact. energy: 0.831 local terms energy: -143.224838 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -447.075222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.075222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.325273 (E_RNA) where: Base-Base interactions energy: -301.178 where: short stacking energy: -135.216 Base-Backbone interact. energy: -0.269 local terms energy: -145.877776 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -40.497 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: 135 Temperature: 1.100000 Total energy: -447.405452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.405452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.557463 (E_RNA) where: Base-Base interactions energy: -307.457 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.733 local terms energy: -141.367018 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -42.745 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: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -414.838735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.838735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.058781 (E_RNA) where: Base-Base interactions energy: -282.050 where: short stacking energy: -130.428 Base-Backbone interact. energy: -0.115 local terms energy: -132.894384 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -407.399368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.399368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.984019 (E_RNA) where: Base-Base interactions energy: -291.894 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.785 local terms energy: -115.304963 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -366.789282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.789282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.056274 (E_RNA) where: Base-Base interactions energy: -258.123 where: short stacking energy: -106.290 Base-Backbone interact. energy: -0.105 local terms energy: -108.828749 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -353.462632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.462632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.647931 (E_RNA) where: Base-Base interactions energy: -249.744 where: short stacking energy: -117.391 Base-Backbone interact. energy: -0.289 local terms energy: -103.614851 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -34.442 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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -347.392173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.392173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.584489 (E_RNA) where: Base-Base interactions energy: -235.657 where: short stacking energy: -104.400 Base-Backbone interact. energy: -0.162 local terms energy: -111.765084 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -8.266 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -476.420792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.420792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.543441 (E_RNA) where: Base-Base interactions energy: -327.587 where: short stacking energy: -142.725 Base-Backbone interact. energy: -0.365 local terms energy: -148.591170 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -40.956 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: 136 Temperature: 0.950000 Total energy: -454.907189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.907189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.093926 (E_RNA) where: Base-Base interactions energy: -316.537 where: short stacking energy: -131.892 Base-Backbone interact. energy: -0.698 local terms energy: -137.859391 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -461.323596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.323596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.457428 (E_RNA) where: Base-Base interactions energy: -320.254 where: short stacking energy: -142.137 Base-Backbone interact. energy: -2.034 local terms energy: -139.169579 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -39.971 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -462.444622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.444622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.527771 (E_RNA) where: Base-Base interactions energy: -319.750 where: short stacking energy: -133.115 Base-Backbone interact. energy: -0.239 local terms energy: -142.538279 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -41.615 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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -431.830400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.830400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.793148 (E_RNA) where: Base-Base interactions energy: -293.648 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.309 local terms energy: -139.835457 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -41.882 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -424.248874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.248874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.071670 (E_RNA) where: Base-Base interactions energy: -278.653 where: short stacking energy: -138.679 Base-Backbone interact. energy: -0.023 local terms energy: -146.395832 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -420.044719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.044719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.226584 (E_RNA) where: Base-Base interactions energy: -288.926 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.013 local terms energy: -132.287047 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -369.022803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.022803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.390499 (E_RNA) where: Base-Base interactions energy: -245.889 where: short stacking energy: -114.317 Base-Backbone interact. energy: -0.192 local terms energy: -124.309273 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -33.521 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: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -364.701558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.701558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.091671 (E_RNA) where: Base-Base interactions energy: -257.063 where: short stacking energy: -114.880 Base-Backbone interact. energy: -0.135 local terms energy: -108.893639 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -357.675508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.675508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.894104 (E_RNA) where: Base-Base interactions energy: -235.472 where: short stacking energy: -107.758 Base-Backbone interact. energy: 1.470 local terms energy: -123.892588 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -477.108229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.108229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.117228 (E_RNA) where: Base-Base interactions energy: -330.410 where: short stacking energy: -139.802 Base-Backbone interact. energy: -0.539 local terms energy: -146.168058 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -466.393801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.393801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.473920 (E_RNA) where: Base-Base interactions energy: -310.864 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.013 local terms energy: -155.596372 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -41.186 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -454.787226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.787226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.408407 (E_RNA) where: Base-Base interactions energy: -304.441 where: short stacking energy: -136.500 Base-Backbone interact. energy: 0.941 local terms energy: -151.908319 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -41.061 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -459.189077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.189077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.212529 (E_RNA) where: Base-Base interactions energy: -312.665 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.513 local terms energy: -146.034189 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -424.450846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.450846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.870817 (E_RNA) where: Base-Base interactions energy: -298.005 where: short stacking energy: -129.328 Base-Backbone interact. energy: -0.258 local terms energy: -127.608076 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -431.410006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.410006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.597974 (E_RNA) where: Base-Base interactions energy: -289.009 where: short stacking energy: -142.927 Base-Backbone interact. energy: -0.468 local terms energy: -142.121006 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -417.073032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.073032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.522234 (E_RNA) where: Base-Base interactions energy: -294.209 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.236 local terms energy: -124.077436 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -40.790 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: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -366.459376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.459376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.525965 (E_RNA) where: Base-Base interactions energy: -243.386 where: short stacking energy: -107.936 Base-Backbone interact. energy: -0.256 local terms energy: -123.884657 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -365.341652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.341652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.629360 (E_RNA) where: Base-Base interactions energy: -248.556 where: short stacking energy: -116.350 Base-Backbone interact. energy: -0.025 local terms energy: -117.048004 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.114 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -359.669277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.669277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.259413 (E_RNA) where: Base-Base interactions energy: -240.068 where: short stacking energy: -114.775 Base-Backbone interact. energy: -1.068 local terms energy: -119.123388 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -31.657 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -481.555639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.555639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.726723 (E_RNA) where: Base-Base interactions energy: -324.506 where: short stacking energy: -139.390 Base-Backbone interact. energy: -0.338 local terms energy: -156.882612 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -42.589 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -461.492922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.492922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.646310 (E_RNA) where: Base-Base interactions energy: -326.084 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.501 local terms energy: -135.061692 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -469.827517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.827517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.394767 (E_RNA) where: Base-Base interactions energy: -324.051 where: short stacking energy: -133.850 Base-Backbone interact. energy: -0.140 local terms energy: -146.203658 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -40.533 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -443.713254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.713254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.483885 (E_RNA) where: Base-Base interactions energy: -305.207 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.090 local terms energy: -139.187846 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -38.044 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -446.967919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.967919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.113058 (E_RNA) where: Base-Base interactions energy: -300.179 where: short stacking energy: -140.821 Base-Backbone interact. energy: 0.957 local terms energy: -147.891123 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -43.022 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -414.484598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.484598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.604651 (E_RNA) where: Base-Base interactions energy: -277.354 where: short stacking energy: -125.490 Base-Backbone interact. energy: -0.010 local terms energy: -139.240844 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -38.732 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: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -428.515217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.515217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.559813 (E_RNA) where: Base-Base interactions energy: -300.177 where: short stacking energy: -136.012 Base-Backbone interact. energy: -0.012 local terms energy: -130.370869 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -364.719806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.719806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.592653 (E_RNA) where: Base-Base interactions energy: -240.478 where: short stacking energy: -110.686 Base-Backbone interact. energy: 1.026 local terms energy: -126.140354 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -356.036938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.036938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.631042 (E_RNA) where: Base-Base interactions energy: -251.207 where: short stacking energy: -121.753 Base-Backbone interact. energy: -0.511 local terms energy: -106.912999 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -338.022506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.022506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.401447 (E_RNA) where: Base-Base interactions energy: -237.038 where: short stacking energy: -101.802 Base-Backbone interact. energy: -0.437 local terms energy: -100.925649 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -26.415 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: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -474.587821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.587821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.726834 (E_RNA) where: Base-Base interactions energy: -334.519 where: short stacking energy: -147.974 Base-Backbone interact. energy: 1.117 local terms energy: -141.324897 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -472.272418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.272418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.483835 (E_RNA) where: Base-Base interactions energy: -328.109 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.716 local terms energy: -143.658546 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -480.017183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.017183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.020297 (E_RNA) where: Base-Base interactions energy: -332.518 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.991 local terms energy: -146.511389 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -439.828078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.828078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.097544 (E_RNA) where: Base-Base interactions energy: -312.768 where: short stacking energy: -133.014 Base-Backbone interact. energy: 1.170 local terms energy: -128.500126 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -427.136469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.136469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.491457 (E_RNA) where: Base-Base interactions energy: -293.744 where: short stacking energy: -137.707 Base-Backbone interact. energy: -0.155 local terms energy: -133.591752 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -36.009 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -405.916924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.916924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.106581 (E_RNA) where: Base-Base interactions energy: -271.340 where: short stacking energy: -122.239 Base-Backbone interact. energy: 0.219 local terms energy: -134.985600 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -38.061 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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -383.246761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.246761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.473196 (E_RNA) where: Base-Base interactions energy: -256.915 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.008 local terms energy: -126.549721 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -356.399054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.399054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.768818 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -112.039 Base-Backbone interact. energy: -0.238 local terms energy: -121.013221 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -27.029 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -348.996347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.996347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.591899 (E_RNA) where: Base-Base interactions energy: -239.009 where: short stacking energy: -101.080 Base-Backbone interact. energy: -0.086 local terms energy: -110.496729 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -346.645886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.645886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.882206 (E_RNA) where: Base-Base interactions energy: -232.007 where: short stacking energy: -103.764 Base-Backbone interact. energy: 0.135 local terms energy: -116.010192 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -36.391 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -481.150218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.150218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.177186 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.030 local terms energy: -146.979144 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -43.408 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: 140 Temperature: 0.950000 Total energy: -466.293969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.293969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.525224 (E_RNA) where: Base-Base interactions energy: -324.493 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.278 local terms energy: -141.754296 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -463.899757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.899757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.923020 (E_RNA) where: Base-Base interactions energy: -328.125 where: short stacking energy: -132.192 Base-Backbone interact. energy: -0.635 local terms energy: -135.163756 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -431.312889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.312889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.417967 (E_RNA) where: Base-Base interactions energy: -291.759 where: short stacking energy: -133.312 Base-Backbone interact. energy: -0.316 local terms energy: -139.342566 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -39.236 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -424.617027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.617027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.831234 (E_RNA) where: Base-Base interactions energy: -294.696 where: short stacking energy: -123.614 Base-Backbone interact. energy: -1.124 local terms energy: -129.011335 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -34.797 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: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -407.984981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.984981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.451956 (E_RNA) where: Base-Base interactions energy: -275.044 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.184 local terms energy: -133.224448 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -352.563829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.563829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.305644 (E_RNA) where: Base-Base interactions energy: -232.297 where: short stacking energy: -103.288 Base-Backbone interact. energy: -0.147 local terms energy: -120.862092 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -395.083441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.083441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.295772 (E_RNA) where: Base-Base interactions energy: -270.562 where: short stacking energy: -115.066 Base-Backbone interact. energy: -0.493 local terms energy: -124.240861 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -348.162324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.162324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.359231 (E_RNA) where: Base-Base interactions energy: -239.351 where: short stacking energy: -111.214 Base-Backbone interact. energy: -0.641 local terms energy: -108.367316 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -34.400 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: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -355.963036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.963036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.343774 (E_RNA) where: Base-Base interactions energy: -235.402 where: short stacking energy: -106.558 Base-Backbone interact. energy: -0.333 local terms energy: -120.608814 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -474.029547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.029547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.083361 (E_RNA) where: Base-Base interactions energy: -332.350 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.377 local terms energy: -141.355919 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -478.509391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.509391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.553017 (E_RNA) where: Base-Base interactions energy: -328.035 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.114 local terms energy: -150.403331 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -466.210285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.210285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.338415 (E_RNA) where: Base-Base interactions energy: -321.603 where: short stacking energy: -138.844 Base-Backbone interact. energy: -0.127 local terms energy: -144.609056 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -42.385 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -433.706601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.706601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.706601 (E_RNA) where: Base-Base interactions energy: -293.858 where: short stacking energy: -122.143 Base-Backbone interact. energy: -0.058 local terms energy: -139.790592 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -419.835000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.835000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.986259 (E_RNA) where: Base-Base interactions energy: -283.816 where: short stacking energy: -125.278 Base-Backbone interact. energy: -1.069 local terms energy: -135.100942 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -33.380 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: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -393.747715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.747715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.880770 (E_RNA) where: Base-Base interactions energy: -260.699 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.084 local terms energy: -133.098470 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -40.753 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -396.354497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.354497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.603283 (E_RNA) where: Base-Base interactions energy: -262.861 where: short stacking energy: -127.485 Base-Backbone interact. energy: -0.535 local terms energy: -133.206927 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -38.119 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -402.646904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.646904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.346053 (E_RNA) where: Base-Base interactions energy: -273.300 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.396 local terms energy: -129.650447 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -38.781 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: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -362.295839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.295839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.947044 (E_RNA) where: Base-Base interactions energy: -243.254 where: short stacking energy: -112.473 Base-Backbone interact. energy: -1.154 local terms energy: -118.539298 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -355.368756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.368756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.898714 (E_RNA) where: Base-Base interactions energy: -239.431 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.086 local terms energy: -117.381283 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -28.917 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: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -477.314048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.314048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.483829 (E_RNA) where: Base-Base interactions energy: -322.291 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.977 local terms energy: -154.215555 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -474.664981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.664981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.682434 (E_RNA) where: Base-Base interactions energy: -333.044 where: short stacking energy: -147.846 Base-Backbone interact. energy: 0.339 local terms energy: -141.977729 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -466.728757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.728757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.739807 (E_RNA) where: Base-Base interactions energy: -329.313 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.046 local terms energy: -137.380305 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -443.322246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.322246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.231405 (E_RNA) where: Base-Base interactions energy: -306.169 where: short stacking energy: -129.050 Base-Backbone interact. energy: -1.516 local terms energy: -137.546434 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -39.951 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: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -425.887310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.887310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.929866 (E_RNA) where: Base-Base interactions energy: -285.001 where: short stacking energy: -129.688 Base-Backbone interact. energy: -0.322 local terms energy: -140.607639 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -406.582379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.582379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.871330 (E_RNA) where: Base-Base interactions energy: -281.961 where: short stacking energy: -126.983 Base-Backbone interact. energy: -0.006 local terms energy: -126.904534 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -427.626987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.626987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.765989 (E_RNA) where: Base-Base interactions energy: -284.845 where: short stacking energy: -125.910 Base-Backbone interact. energy: -0.546 local terms energy: -142.375058 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -380.180686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.180686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.342450 (E_RNA) where: Base-Base interactions energy: -250.386 where: short stacking energy: -123.434 Base-Backbone interact. energy: -0.593 local terms energy: -129.363285 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -424.388357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.388357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.485590 (E_RNA) where: Base-Base interactions energy: -310.505 where: short stacking energy: -133.428 Base-Backbone interact. energy: -0.606 local terms energy: -113.374343 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -37.547 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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -343.458998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.458998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.788613 (E_RNA) where: Base-Base interactions energy: -230.517 where: short stacking energy: -103.832 Base-Backbone interact. energy: 0.139 local terms energy: -113.410523 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -459.675290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.675290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.373097 (E_RNA) where: Base-Base interactions energy: -319.085 where: short stacking energy: -139.248 Base-Backbone interact. energy: 1.782 local terms energy: -143.070086 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -38.057 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -468.086072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.086072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.520957 (E_RNA) where: Base-Base interactions energy: -325.688 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.040 local terms energy: -142.792190 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -37.160 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -453.860157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.860157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.969215 (E_RNA) where: Base-Base interactions energy: -306.135 where: short stacking energy: -129.004 Base-Backbone interact. energy: -0.258 local terms energy: -147.576270 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -450.176376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.176376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.276280 (E_RNA) where: Base-Base interactions energy: -296.899 where: short stacking energy: -137.520 Base-Backbone interact. energy: -0.079 local terms energy: -153.298548 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -43.829 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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -429.979536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.979536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.958033 (E_RNA) where: Base-Base interactions energy: -293.990 where: short stacking energy: -123.997 Base-Backbone interact. energy: -0.506 local terms energy: -138.461336 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -400.159068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.159068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.392401 (E_RNA) where: Base-Base interactions energy: -272.857 where: short stacking energy: -125.276 Base-Backbone interact. energy: -0.343 local terms energy: -127.191820 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -378.111652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.111652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.661899 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -115.486 Base-Backbone interact. energy: -0.760 local terms energy: -116.589873 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -33.078 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -375.310096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.310096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.687748 (E_RNA) where: Base-Base interactions energy: -249.314 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.041 local terms energy: -126.331870 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -378.101752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.101752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.327959 (E_RNA) where: Base-Base interactions energy: -257.353 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.685 local terms energy: -120.290234 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -36.739 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: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -344.391273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.391273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.999861 (E_RNA) where: Base-Base interactions energy: -234.347 where: short stacking energy: -102.342 Base-Backbone interact. energy: 0.140 local terms energy: -112.792725 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -480.404911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.404911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442005 (E_RNA) where: Base-Base interactions energy: -330.446 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.387 local terms energy: -149.608710 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -475.006500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.006500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.155522 (E_RNA) where: Base-Base interactions energy: -325.653 where: short stacking energy: -139.355 Base-Backbone interact. energy: -0.710 local terms energy: -148.792553 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -452.341135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.341135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.496566 (E_RNA) where: Base-Base interactions energy: -309.782 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.217 local terms energy: -142.498227 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -445.271431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.271431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.506152 (E_RNA) where: Base-Base interactions energy: -307.618 where: short stacking energy: -130.516 Base-Backbone interact. energy: 0.241 local terms energy: -138.128960 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -41.076 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -429.996897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.996897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.774541 (E_RNA) where: Base-Base interactions energy: -300.617 where: short stacking energy: -126.858 Base-Backbone interact. energy: -0.557 local terms energy: -130.600627 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -428.291483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.291483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.436808 (E_RNA) where: Base-Base interactions energy: -283.773 where: short stacking energy: -128.644 Base-Backbone interact. energy: -0.599 local terms energy: -144.064327 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -39.171 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -369.996679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.996679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.261389 (E_RNA) where: Base-Base interactions energy: -253.064 where: short stacking energy: -123.192 Base-Backbone interact. energy: -0.069 local terms energy: -117.128390 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -411.753284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.753284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.779279 (E_RNA) where: Base-Base interactions energy: -284.080 where: short stacking energy: -122.028 Base-Backbone interact. energy: -0.520 local terms energy: -127.179932 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -340.469377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.469377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.023120 (E_RNA) where: Base-Base interactions energy: -214.522 where: short stacking energy: -96.150 Base-Backbone interact. energy: -0.306 local terms energy: -128.194590 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -360.415408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.415408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.469851 (E_RNA) where: Base-Base interactions energy: -245.076 where: short stacking energy: -107.421 Base-Backbone interact. energy: -0.055 local terms energy: -115.338856 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -476.115374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.115374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.283234 (E_RNA) where: Base-Base interactions energy: -325.286 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.553 local terms energy: -150.444495 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -39.011 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -476.411161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.411161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.459140 (E_RNA) where: Base-Base interactions energy: -329.542 where: short stacking energy: -144.278 Base-Backbone interact. energy: 0.373 local terms energy: -147.289824 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -447.932069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.932069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.081877 (E_RNA) where: Base-Base interactions energy: -300.068 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.522 local terms energy: -147.492088 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -39.916 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -447.213399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.213399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.308425 (E_RNA) where: Base-Base interactions energy: -313.040 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.321 local terms energy: -133.947302 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -427.609953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.609953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.913736 (E_RNA) where: Base-Base interactions energy: -284.477 where: short stacking energy: -130.477 Base-Backbone interact. energy: -0.063 local terms energy: -143.373804 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -37.856 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: 145 Temperature: 1.150000 Total energy: -428.958268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.958268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.540268 (E_RNA) where: Base-Base interactions energy: -297.070 where: short stacking energy: -131.006 Base-Backbone interact. energy: -0.210 local terms energy: -132.260082 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -40.124 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: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -387.421320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.421320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.986605 (E_RNA) where: Base-Base interactions energy: -269.149 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.493 local terms energy: -118.345009 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -375.981214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.981214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.082283 (E_RNA) where: Base-Base interactions energy: -257.483 where: short stacking energy: -103.564 Base-Backbone interact. energy: -0.011 local terms energy: -118.588466 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -356.952866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.952866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.159702 (E_RNA) where: Base-Base interactions energy: -240.830 where: short stacking energy: -119.529 Base-Backbone interact. energy: -0.092 local terms energy: -117.236883 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -366.184441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.184441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.821021 (E_RNA) where: Base-Base interactions energy: -251.028 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.067 local terms energy: -115.725726 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -478.652852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.652852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.833274 (E_RNA) where: Base-Base interactions energy: -337.438 where: short stacking energy: -149.394 Base-Backbone interact. energy: -0.227 local terms energy: -141.168173 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -38.950 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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -472.226167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.226167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.514791 (E_RNA) where: Base-Base interactions energy: -335.410 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.033 local terms energy: -137.071850 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -454.437703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.437703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.551160 (E_RNA) where: Base-Base interactions energy: -328.486 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.260 local terms energy: -125.805668 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -39.318 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -430.753105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.753105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.034083 (E_RNA) where: Base-Base interactions energy: -292.324 where: short stacking energy: -120.356 Base-Backbone interact. energy: 0.587 local terms energy: -141.297940 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -37.869 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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -442.673714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.673714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.683891 (E_RNA) where: Base-Base interactions energy: -296.040 where: short stacking energy: -142.724 Base-Backbone interact. energy: -0.090 local terms energy: -146.553584 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -390.479586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.479586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.634252 (E_RNA) where: Base-Base interactions energy: -261.289 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.059 local terms energy: -129.286731 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -36.714 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -376.827810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.827810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.879682 (E_RNA) where: Base-Base interactions energy: -255.168 where: short stacking energy: -108.768 Base-Backbone interact. energy: -0.820 local terms energy: -120.891549 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -27.965 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -367.845646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.845646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.273320 (E_RNA) where: Base-Base interactions energy: -250.254 where: short stacking energy: -115.825 Base-Backbone interact. energy: -0.154 local terms energy: -119.864637 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -383.550126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.550126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.093795 (E_RNA) where: Base-Base interactions energy: -258.034 where: short stacking energy: -111.324 Base-Backbone interact. energy: -0.587 local terms energy: -126.472615 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -337.159532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.159532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.166740 (E_RNA) where: Base-Base interactions energy: -233.859 where: short stacking energy: -111.753 Base-Backbone interact. energy: -0.113 local terms energy: -105.194940 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -481.808800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.808800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.820102 (E_RNA) where: Base-Base interactions energy: -332.809 where: short stacking energy: -147.188 Base-Backbone interact. energy: -0.336 local terms energy: -148.674221 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -467.297623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.297623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.501234 (E_RNA) where: Base-Base interactions energy: -327.968 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.588 local terms energy: -138.945455 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -452.996067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.996067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.257848 (E_RNA) where: Base-Base interactions energy: -310.477 where: short stacking energy: -130.809 Base-Backbone interact. energy: -0.468 local terms energy: -142.312912 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -439.000515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.000515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.161663 (E_RNA) where: Base-Base interactions energy: -287.133 where: short stacking energy: -134.348 Base-Backbone interact. energy: -0.001 local terms energy: -152.027759 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.292 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: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -425.709499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.709499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.988869 (E_RNA) where: Base-Base interactions energy: -285.511 where: short stacking energy: -121.750 Base-Backbone interact. energy: -0.653 local terms energy: -140.824743 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -404.963180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.963180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.714326 (E_RNA) where: Base-Base interactions energy: -267.886 where: short stacking energy: -134.763 Base-Backbone interact. energy: -0.637 local terms energy: -137.191051 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -38.742 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -397.665802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.665802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.811957 (E_RNA) where: Base-Base interactions energy: -269.833 where: short stacking energy: -116.095 Base-Backbone interact. energy: -0.872 local terms energy: -127.107457 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -379.219307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.219307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.799688 (E_RNA) where: Base-Base interactions energy: -253.464 where: short stacking energy: -113.296 Base-Backbone interact. energy: -0.352 local terms energy: -126.983682 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -373.273791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.273791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.606064 (E_RNA) where: Base-Base interactions energy: -245.845 where: short stacking energy: -108.316 Base-Backbone interact. energy: 1.101 local terms energy: -128.862044 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -32.500 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: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -345.121890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.121890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.234463 (E_RNA) where: Base-Base interactions energy: -229.339 where: short stacking energy: -110.546 Base-Backbone interact. energy: -0.459 local terms energy: -115.436513 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -475.178654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.178654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.279211 (E_RNA) where: Base-Base interactions energy: -332.989 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.932 local terms energy: -141.358970 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -42.665 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: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -471.180942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.180942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.325486 (E_RNA) where: Base-Base interactions energy: -330.631 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.730 local terms energy: -139.964742 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -453.235889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.235889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.275021 (E_RNA) where: Base-Base interactions energy: -303.932 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.582 local terms energy: -148.760264 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -43.725 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: 148 Temperature: 1.050000 Total energy: -444.028352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.028352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.160139 (E_RNA) where: Base-Base interactions energy: -311.938 where: short stacking energy: -121.429 Base-Backbone interact. energy: -0.201 local terms energy: -132.020684 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -37.016 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: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -423.622260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.622260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.467359 (E_RNA) where: Base-Base interactions energy: -290.475 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.634 local terms energy: -133.358654 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -33.165 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -388.507569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.507569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.075438 (E_RNA) where: Base-Base interactions energy: -259.746 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.047 local terms energy: -131.282798 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -418.518703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.518703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.202006 (E_RNA) where: Base-Base interactions energy: -297.204 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.891 local terms energy: -122.106481 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -41.371 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: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -382.568182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.568182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.935143 (E_RNA) where: Base-Base interactions energy: -256.255 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.084 local terms energy: -126.595302 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -32.252 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: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -358.559446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.559446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.780813 (E_RNA) where: Base-Base interactions energy: -226.417 where: short stacking energy: -105.149 Base-Backbone interact. energy: -1.272 local terms energy: -131.091873 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -342.694932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.694932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.174296 (E_RNA) where: Base-Base interactions energy: -230.155 where: short stacking energy: -104.179 Base-Backbone interact. energy: -0.233 local terms energy: -112.786381 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -31.597 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: 149 Temperature: 0.900000 Total energy: -490.981693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.981693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.095999 (E_RNA) where: Base-Base interactions energy: -340.155 where: short stacking energy: -147.208 Base-Backbone interact. energy: 0.761 local terms energy: -151.702243 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -41.461 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -461.974966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.974966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.242213 (E_RNA) where: Base-Base interactions energy: -303.977 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.255 local terms energy: -158.010115 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -464.731209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.731209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.022622 (E_RNA) where: Base-Base interactions energy: -326.895 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.197 local terms energy: -137.931282 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -438.744213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.744213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.249965 (E_RNA) where: Base-Base interactions energy: -303.018 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.191 local terms energy: -136.040795 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -439.997108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.997108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.270223 (E_RNA) where: Base-Base interactions energy: -306.498 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.280 local terms energy: -133.492199 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -37.790 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: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -416.958055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.958055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.058415 (E_RNA) where: Base-Base interactions energy: -272.852 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.190 local terms energy: -144.015842 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -43.496 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: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -374.795623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.795623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.940095 (E_RNA) where: Base-Base interactions energy: -251.856 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.347 local terms energy: -122.737906 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -31.709 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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -412.807549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.807549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.084890 (E_RNA) where: Base-Base interactions energy: -289.984 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.178 local terms energy: -123.922504 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -395.437014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.437014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.590122 (E_RNA) where: Base-Base interactions energy: -266.917 where: short stacking energy: -120.024 Base-Backbone interact. energy: -0.318 local terms energy: -128.355790 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -35.299 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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -340.633606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.633606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.879280 (E_RNA) where: Base-Base interactions energy: -234.330 where: short stacking energy: -95.620 Base-Backbone interact. energy: -0.666 local terms energy: -105.882653 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -479.028534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.028534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.865351 (E_RNA) where: Base-Base interactions energy: -327.321 where: short stacking energy: -140.141 Base-Backbone interact. energy: -0.048 local terms energy: -152.496579 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -41.182 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -457.495542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.495542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.527222 (E_RNA) where: Base-Base interactions energy: -298.853 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.056 local terms energy: -158.617359 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -460.983179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.983179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.029116 (E_RNA) where: Base-Base interactions energy: -320.952 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.116 local terms energy: -139.960629 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -40.467 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -432.530341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.530341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.682643 (E_RNA) where: Base-Base interactions energy: -305.658 where: short stacking energy: -133.064 Base-Backbone interact. energy: -0.587 local terms energy: -126.438201 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -35.142 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -435.821324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.821324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.938208 (E_RNA) where: Base-Base interactions energy: -298.648 where: short stacking energy: -126.035 Base-Backbone interact. energy: -0.211 local terms energy: -137.080009 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -35.271 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: 150 Temperature: 1.150000 Total energy: -428.809292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.809292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.266559 (E_RNA) where: Base-Base interactions energy: -290.595 where: short stacking energy: -133.337 Base-Backbone interact. energy: -0.037 local terms energy: -138.634654 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -42.218 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: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -374.066489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.066489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.668505 (E_RNA) where: Base-Base interactions energy: -257.781 where: short stacking energy: -117.938 Base-Backbone interact. energy: -0.268 local terms energy: -117.619399 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -361.872569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.872569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.955042 (E_RNA) where: Base-Base interactions energy: -234.735 where: short stacking energy: -94.739 Base-Backbone interact. energy: -0.235 local terms energy: -127.985548 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -354.785588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.785588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.033688 (E_RNA) where: Base-Base interactions energy: -238.464 where: short stacking energy: -110.455 Base-Backbone interact. energy: -0.047 local terms energy: -116.521942 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -34.657 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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -346.877301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.877301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.334747 (E_RNA) where: Base-Base interactions energy: -238.230 where: short stacking energy: -108.201 Base-Backbone interact. energy: -0.028 local terms energy: -109.076631 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -25.991 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: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -482.100815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.100815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.108747 (E_RNA) where: Base-Base interactions energy: -327.379 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.049 local terms energy: -154.681081 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -41.286 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -453.830717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.830717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.385446 (E_RNA) where: Base-Base interactions energy: -307.390 where: short stacking energy: -145.600 Base-Backbone interact. energy: -0.004 local terms energy: -147.990772 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -44.874 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: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -455.434302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.434302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.671752 (E_RNA) where: Base-Base interactions energy: -307.033 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.124 local terms energy: -148.514392 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -42.472 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: 151 Temperature: 1.050000 Total energy: -433.789590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.789590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.909915 (E_RNA) where: Base-Base interactions energy: -291.288 where: short stacking energy: -131.995 Base-Backbone interact. energy: 1.682 local terms energy: -144.303689 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -421.346886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.346886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.634395 (E_RNA) where: Base-Base interactions energy: -282.806 where: short stacking energy: -128.494 Base-Backbone interact. energy: -0.183 local terms energy: -138.644943 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -405.680491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.680491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.866788 (E_RNA) where: Base-Base interactions energy: -280.383 where: short stacking energy: -128.143 Base-Backbone interact. energy: 1.260 local terms energy: -126.743918 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -362.714509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.714509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.048248 (E_RNA) where: Base-Base interactions energy: -246.621 where: short stacking energy: -102.147 Base-Backbone interact. energy: -0.480 local terms energy: -115.946626 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -361.522547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.522547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.329402 (E_RNA) where: Base-Base interactions energy: -240.521 where: short stacking energy: -118.396 Base-Backbone interact. energy: -2.043 local terms energy: -120.766017 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -35.892 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: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -343.984942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.984942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.520866 (E_RNA) where: Base-Base interactions energy: -243.766 where: short stacking energy: -119.520 Base-Backbone interact. energy: -0.174 local terms energy: -100.580870 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -343.839512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.839512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.476228 (E_RNA) where: Base-Base interactions energy: -232.813 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.247 local terms energy: -113.416649 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 2.637 (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: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -485.185049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.185049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.319640 (E_RNA) where: Base-Base interactions energy: -338.061 where: short stacking energy: -145.901 Base-Backbone interact. energy: -0.042 local terms energy: -147.217366 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -40.954 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -458.299453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.299453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.430218 (E_RNA) where: Base-Base interactions energy: -310.302 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.290 local terms energy: -147.837628 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -466.538309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.538309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.606438 (E_RNA) where: Base-Base interactions energy: -315.924 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.016 local terms energy: -150.666275 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -461.071231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.071231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.146752 (E_RNA) where: Base-Base interactions energy: -318.425 where: short stacking energy: -136.283 Base-Backbone interact. energy: -0.464 local terms energy: -142.257806 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -40.230 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -423.486757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.486757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.693589 (E_RNA) where: Base-Base interactions energy: -282.848 where: short stacking energy: -131.709 Base-Backbone interact. energy: -0.067 local terms energy: -140.778585 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -35.903 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -390.753503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.753503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.159154 (E_RNA) where: Base-Base interactions energy: -247.052 where: short stacking energy: -122.700 Base-Backbone interact. energy: -0.596 local terms energy: -143.511313 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -42.270 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -393.299215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.299215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.606097 (E_RNA) where: Base-Base interactions energy: -261.897 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.010 local terms energy: -131.699670 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -371.477813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.477813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.664442 (E_RNA) where: Base-Base interactions energy: -262.836 where: short stacking energy: -108.294 Base-Backbone interact. energy: -0.286 local terms energy: -109.542070 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -32.021 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -382.073953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.073953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.079073 (E_RNA) where: Base-Base interactions energy: -267.858 where: short stacking energy: -116.150 Base-Backbone interact. energy: -0.053 local terms energy: -115.168237 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -37.133 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -350.325224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.325224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.372667 (E_RNA) where: Base-Base interactions energy: -238.704 where: short stacking energy: -111.204 Base-Backbone interact. energy: -0.178 local terms energy: -113.490552 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 2.047 (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: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -473.464050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.464050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.848228 (E_RNA) where: Base-Base interactions energy: -324.846 where: short stacking energy: -142.661 Base-Backbone interact. energy: -1.562 local terms energy: -147.440571 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -40.289 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: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -464.775818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.775818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.941364 (E_RNA) where: Base-Base interactions energy: -314.370 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.282 local terms energy: -150.289858 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -461.198244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.198244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.198244 (E_RNA) where: Base-Base interactions energy: -320.911 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.648 local terms energy: -139.639310 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -471.601990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.601990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.784984 (E_RNA) where: Base-Base interactions energy: -314.563 where: short stacking energy: -138.104 Base-Backbone interact. energy: -0.218 local terms energy: -157.004099 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -438.796677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.796677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.271281 (E_RNA) where: Base-Base interactions energy: -308.538 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.111 local terms energy: -131.621737 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -387.068332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.068332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.082019 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.759 local terms energy: -135.119845 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -396.197476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.197476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.884493 (E_RNA) where: Base-Base interactions energy: -278.252 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.181 local terms energy: -118.451040 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -381.891492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.891492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.127627 (E_RNA) where: Base-Base interactions energy: -261.585 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.444 local terms energy: -120.098967 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -32.688 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: 153 Temperature: 1.300000 Total energy: -370.858265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.858265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.028534 (E_RNA) where: Base-Base interactions energy: -254.929 where: short stacking energy: -112.747 Base-Backbone interact. energy: -0.349 local terms energy: -116.750700 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -361.357152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.357152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.619090 (E_RNA) where: Base-Base interactions energy: -247.980 where: short stacking energy: -114.299 Base-Backbone interact. energy: 1.363 local terms energy: -115.002623 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -461.876432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.876432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.906421 (E_RNA) where: Base-Base interactions energy: -308.340 where: short stacking energy: -143.207 Base-Backbone interact. energy: 0.405 local terms energy: -153.971291 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -42.175 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: 154 Temperature: 0.950000 Total energy: -474.973630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.973630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.327334 (E_RNA) where: Base-Base interactions energy: -322.947 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.305 local terms energy: -152.075136 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -453.113411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.113411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.311664 (E_RNA) where: Base-Base interactions energy: -314.675 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.588 local terms energy: -138.048299 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -43.950 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -441.951604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.951604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.474893 (E_RNA) where: Base-Base interactions energy: -308.427 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.268 local terms energy: -134.779540 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -43.597 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: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -444.459307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.459307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.774287 (E_RNA) where: Base-Base interactions energy: -303.746 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.491 local terms energy: -142.537035 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -44.171 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: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -376.053743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.053743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.433709 (E_RNA) where: Base-Base interactions energy: -247.018 where: short stacking energy: -118.411 Base-Backbone interact. energy: -0.194 local terms energy: -129.221711 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -33.178 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -393.661267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.661267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.014629 (E_RNA) where: Base-Base interactions energy: -268.291 where: short stacking energy: -125.305 Base-Backbone interact. energy: 0.421 local terms energy: -126.144746 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -370.461519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.461519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.229782 (E_RNA) where: Base-Base interactions energy: -248.926 where: short stacking energy: -107.924 Base-Backbone interact. energy: -0.250 local terms energy: -122.053915 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -35.496 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: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -396.520633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.520633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.879976 (E_RNA) where: Base-Base interactions energy: -277.658 where: short stacking energy: -123.493 Base-Backbone interact. energy: -1.091 local terms energy: -118.130994 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -33.862 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: 154 Temperature: 1.350000 Total energy: -344.693410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.693410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.576449 (E_RNA) where: Base-Base interactions energy: -233.670 where: short stacking energy: -105.691 Base-Backbone interact. energy: -0.058 local terms energy: -112.848535 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 1.883 (S_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: 155 Temperature: 0.900000 Total energy: -463.830142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.830142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.521259 (E_RNA) where: Base-Base interactions energy: -324.053 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.014 local terms energy: -140.454375 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -42.166 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: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -456.102690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.102690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.316653 (E_RNA) where: Base-Base interactions energy: -306.586 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.611 local terms energy: -149.119344 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -43.169 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -459.309957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.309957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.506273 (E_RNA) where: Base-Base interactions energy: -321.111 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.029 local terms energy: -138.366455 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -444.316389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.316389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.613095 (E_RNA) where: Base-Base interactions energy: -300.057 where: short stacking energy: -144.370 Base-Backbone interact. energy: -0.126 local terms energy: -144.430369 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -45.108 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -439.195323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.195323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.413169 (E_RNA) where: Base-Base interactions energy: -298.643 where: short stacking energy: -130.595 Base-Backbone interact. energy: -1.153 local terms energy: -139.618025 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -385.104645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.104645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.981802 (E_RNA) where: Base-Base interactions energy: -260.665 where: short stacking energy: -128.853 Base-Backbone interact. energy: -1.121 local terms energy: -124.195977 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -33.453 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -367.919808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.919808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.221227 (E_RNA) where: Base-Base interactions energy: -248.854 where: short stacking energy: -115.843 Base-Backbone interact. energy: -0.429 local terms energy: -118.938398 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -379.422983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.422983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.755279 (E_RNA) where: Base-Base interactions energy: -249.298 where: short stacking energy: -123.813 Base-Backbone interact. energy: -0.014 local terms energy: -130.442844 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -33.127 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -360.761111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.761111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.405480 (E_RNA) where: Base-Base interactions energy: -258.357 where: short stacking energy: -120.331 Base-Backbone interact. energy: 0.941 local terms energy: -104.989442 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -29.573 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: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -349.406996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.406996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.576026 (E_RNA) where: Base-Base interactions energy: -228.328 where: short stacking energy: -106.506 Base-Backbone interact. energy: -0.463 local terms energy: -120.784571 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -470.620256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.620256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.734643 (E_RNA) where: Base-Base interactions energy: -321.263 where: short stacking energy: -150.508 Base-Backbone interact. energy: 0.001 local terms energy: -149.473039 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -44.047 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -456.872852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.872852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.431555 (E_RNA) where: Base-Base interactions energy: -308.580 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.044 local terms energy: -149.807386 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -44.056 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: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -461.548405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.548405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.584603 (E_RNA) where: Base-Base interactions energy: -319.711 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.001 local terms energy: -141.872909 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -445.478934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.478934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.502163 (E_RNA) where: Base-Base interactions energy: -304.755 where: short stacking energy: -129.835 Base-Backbone interact. energy: 1.095 local terms energy: -142.842239 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -43.491 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -430.347509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.347509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.624859 (E_RNA) where: Base-Base interactions energy: -296.071 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.730 local terms energy: -133.824262 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -393.334183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.334183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.762245 (E_RNA) where: Base-Base interactions energy: -273.888 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.164 local terms energy: -120.710187 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -31.264 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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -378.132401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.132401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.264566 (E_RNA) where: Base-Base interactions energy: -258.872 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.096 local terms energy: -119.295852 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -36.692 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: 156 Temperature: 1.250000 Total energy: -376.950988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.950988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.642851 (E_RNA) where: Base-Base interactions energy: -251.195 where: short stacking energy: -124.126 Base-Backbone interact. energy: 0.866 local terms energy: -127.313581 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -342.916714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.916714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.696543 (E_RNA) where: Base-Base interactions energy: -230.888 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.146 local terms energy: -112.662670 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -28.880 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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -336.040747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.040747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.486024 (E_RNA) where: Base-Base interactions energy: -228.738 where: short stacking energy: -98.293 Base-Backbone interact. energy: 3.746 local terms energy: -111.493118 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -468.435969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.435969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.484923 (E_RNA) where: Base-Base interactions energy: -314.061 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.041 local terms energy: -154.381970 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -44.336 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -468.172775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.172775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.773111 (E_RNA) where: Base-Base interactions energy: -322.297 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.055 local terms energy: -146.421248 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -41.922 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: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -463.320746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.320746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.708606 (E_RNA) where: Base-Base interactions energy: -321.826 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.036 local terms energy: -141.846675 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -447.218298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.218298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.284400 (E_RNA) where: Base-Base interactions energy: -303.819 where: short stacking energy: -136.058 Base-Backbone interact. energy: -0.150 local terms energy: -144.315601 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -42.863 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: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -438.823297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.823297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.041771 (E_RNA) where: Base-Base interactions energy: -288.449 where: short stacking energy: -135.104 Base-Backbone interact. energy: -0.632 local terms energy: -149.960980 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -394.167212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.167212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.359854 (E_RNA) where: Base-Base interactions energy: -254.957 where: short stacking energy: -133.799 Base-Backbone interact. energy: -0.678 local terms energy: -138.725255 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -385.464860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.464860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.656150 (E_RNA) where: Base-Base interactions energy: -271.256 where: short stacking energy: -123.956 Base-Backbone interact. energy: -0.143 local terms energy: -114.257491 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -358.340162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.340162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.584840 (E_RNA) where: Base-Base interactions energy: -242.353 where: short stacking energy: -113.063 Base-Backbone interact. energy: -0.171 local terms energy: -116.060753 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -355.198039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.198039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.471237 (E_RNA) where: Base-Base interactions energy: -239.738 where: short stacking energy: -103.331 Base-Backbone interact. energy: 0.655 local terms energy: -116.387929 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -318.884221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.884221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.288353 (E_RNA) where: Base-Base interactions energy: -203.755 where: short stacking energy: -91.264 Base-Backbone interact. energy: -0.993 local terms energy: -118.540192 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -473.330268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.330268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.259849 (E_RNA) where: Base-Base interactions energy: -318.038 where: short stacking energy: -145.979 Base-Backbone interact. energy: -0.468 local terms energy: -155.754601 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -46.650 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -457.576149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.576149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.728015 (E_RNA) where: Base-Base interactions energy: -318.979 where: short stacking energy: -136.808 Base-Backbone interact. energy: -0.516 local terms energy: -138.233339 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -460.812209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.812209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.024108 (E_RNA) where: Base-Base interactions energy: -320.772 where: short stacking energy: -137.256 Base-Backbone interact. energy: -0.341 local terms energy: -139.911720 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -38.375 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: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -440.572763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.572763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.560331 (E_RNA) where: Base-Base interactions energy: -311.296 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.716 local terms energy: -130.548091 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -438.707266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.707266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.702725 (E_RNA) where: Base-Base interactions energy: -300.020 where: short stacking energy: -133.881 Base-Backbone interact. energy: -0.018 local terms energy: -139.664206 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -42.078 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -390.014681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.014681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.115868 (E_RNA) where: Base-Base interactions energy: -253.348 where: short stacking energy: -121.440 Base-Backbone interact. energy: -0.510 local terms energy: -138.258695 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -406.505260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.505260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.593552 (E_RNA) where: Base-Base interactions energy: -279.468 where: short stacking energy: -122.877 Base-Backbone interact. energy: -0.097 local terms energy: -127.028667 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -30.520 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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -365.137515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.137515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.305713 (E_RNA) where: Base-Base interactions energy: -238.724 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.412 local terms energy: -126.170653 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -345.334501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.334501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.065653 (E_RNA) where: Base-Base interactions energy: -238.765 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.074 local terms energy: -107.227581 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -334.725027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.725027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.838907 (E_RNA) where: Base-Base interactions energy: -227.365 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.200 local terms energy: -107.274178 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -29.031 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -467.017132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.017132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.818054 (E_RNA) where: Base-Base interactions energy: -326.242 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.004 local terms energy: -141.572139 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -43.013 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: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -471.453386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.453386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.520470 (E_RNA) where: Base-Base interactions energy: -324.611 where: short stacking energy: -141.900 Base-Backbone interact. energy: 0.342 local terms energy: -147.251481 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -463.795359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.795359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.069040 (E_RNA) where: Base-Base interactions energy: -324.724 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.686 local terms energy: -138.658845 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -437.265017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.265017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.415178 (E_RNA) where: Base-Base interactions energy: -302.301 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.342 local terms energy: -134.771530 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -433.673020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.673020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.412666 (E_RNA) where: Base-Base interactions energy: -308.577 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.242 local terms energy: -126.593233 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -407.675604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.675604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.959493 (E_RNA) where: Base-Base interactions energy: -268.174 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.285 local terms energy: -139.500476 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -373.189564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.189564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.055726 (E_RNA) where: Base-Base interactions energy: -254.471 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.251 local terms energy: -120.333907 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -31.374 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -356.522384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.522384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.580539 (E_RNA) where: Base-Base interactions energy: -246.029 where: short stacking energy: -108.775 Base-Backbone interact. energy: 0.391 local terms energy: -110.942573 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -363.501930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.501930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.569781 (E_RNA) where: Base-Base interactions energy: -243.738 where: short stacking energy: -117.028 Base-Backbone interact. energy: 0.125 local terms energy: -119.956468 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -31.802 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: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -311.634728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.634728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.768016 (E_RNA) where: Base-Base interactions energy: -210.651 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.209 local terms energy: -102.907770 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -481.355262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.355262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.527504 (E_RNA) where: Base-Base interactions energy: -333.173 where: short stacking energy: -138.393 Base-Backbone interact. energy: -0.236 local terms energy: -148.117967 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -459.483089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.483089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.818978 (E_RNA) where: Base-Base interactions energy: -312.034 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.041 local terms energy: -147.744193 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -45.071 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -468.003603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.003603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.145210 (E_RNA) where: Base-Base interactions energy: -333.257 where: short stacking energy: -137.925 Base-Backbone interact. energy: 1.949 local terms energy: -136.837728 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -40.264 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -439.983768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.983768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.696559 (E_RNA) where: Base-Base interactions energy: -294.282 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.223 local terms energy: -147.191870 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -447.734072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.734072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.874131 (E_RNA) where: Base-Base interactions energy: -314.517 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.018 local terms energy: -133.339225 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -421.665375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.665375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.867984 (E_RNA) where: Base-Base interactions energy: -282.775 where: short stacking energy: -142.472 Base-Backbone interact. energy: 0.265 local terms energy: -139.358612 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -391.479978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.479978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.871665 (E_RNA) where: Base-Base interactions energy: -259.233 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.452 local terms energy: -132.186465 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -366.177287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.177287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.031851 (E_RNA) where: Base-Base interactions energy: -248.083 where: short stacking energy: -124.160 Base-Backbone interact. energy: -0.104 local terms energy: -118.844957 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -33.961 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: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -350.854046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.854046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.204209 (E_RNA) where: Base-Base interactions energy: -236.395 where: short stacking energy: -106.807 Base-Backbone interact. energy: -0.349 local terms energy: -114.460195 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -291.484897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.484897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.593983 (E_RNA) where: Base-Base interactions energy: -200.106 where: short stacking energy: -89.397 Base-Backbone interact. energy: 0.459 local terms energy: -98.946561 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 7.109 (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: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -472.846344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.846344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.271246 (E_RNA) where: Base-Base interactions energy: -330.076 where: short stacking energy: -146.570 Base-Backbone interact. energy: -0.112 local terms energy: -143.083472 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -40.993 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -472.635864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.635864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.861545 (E_RNA) where: Base-Base interactions energy: -327.868 where: short stacking energy: -143.092 Base-Backbone interact. energy: 0.025 local terms energy: -145.018716 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -39.497 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -450.478638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.478638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.687701 (E_RNA) where: Base-Base interactions energy: -299.442 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.343 local terms energy: -150.901965 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -420.477364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.477364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.500985 (E_RNA) where: Base-Base interactions energy: -275.249 where: short stacking energy: -127.068 Base-Backbone interact. energy: -0.243 local terms energy: -145.009087 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -434.751278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.751278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.965651 (E_RNA) where: Base-Base interactions energy: -291.291 where: short stacking energy: -140.288 Base-Backbone interact. energy: 0.113 local terms energy: -143.787345 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -41.296 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: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -395.953874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.953874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.311642 (E_RNA) where: Base-Base interactions energy: -272.005 where: short stacking energy: -127.692 Base-Backbone interact. energy: -0.662 local terms energy: -123.644601 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -414.362691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.362691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.480422 (E_RNA) where: Base-Base interactions energy: -293.162 where: short stacking energy: -125.842 Base-Backbone interact. energy: -0.538 local terms energy: -121.780490 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -368.420144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.420144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.662298 (E_RNA) where: Base-Base interactions energy: -251.671 where: short stacking energy: -100.268 Base-Backbone interact. energy: -0.144 local terms energy: -116.846835 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -356.615689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.615689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.774790 (E_RNA) where: Base-Base interactions energy: -239.255 where: short stacking energy: -118.295 Base-Backbone interact. energy: -0.285 local terms energy: -117.235079 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -337.746170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.746170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.764161 (E_RNA) where: Base-Base interactions energy: -220.311 where: short stacking energy: -106.669 Base-Backbone interact. energy: -0.661 local terms energy: -121.792079 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -482.906230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.906230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.965289 (E_RNA) where: Base-Base interactions energy: -335.149 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.151 local terms energy: -147.665274 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -39.681 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: 162 Temperature: 0.950000 Total energy: -465.483108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.483108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.590997 (E_RNA) where: Base-Base interactions energy: -318.817 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.050 local terms energy: -146.724677 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -432.702579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.702579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.925851 (E_RNA) where: Base-Base interactions energy: -302.467 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.097 local terms energy: -130.362175 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -40.943 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -449.952869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.952869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.346373 (E_RNA) where: Base-Base interactions energy: -314.633 where: short stacking energy: -141.756 Base-Backbone interact. energy: -0.260 local terms energy: -136.454001 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -433.094869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.094869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.242761 (E_RNA) where: Base-Base interactions energy: -293.961 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.000 local terms energy: -139.281170 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -401.151762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.151762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.327386 (E_RNA) where: Base-Base interactions energy: -276.307 where: short stacking energy: -128.371 Base-Backbone interact. energy: -0.685 local terms energy: -124.335616 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -381.516989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.516989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.081859 (E_RNA) where: Base-Base interactions energy: -257.763 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.770 local terms energy: -123.548363 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -386.368140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.368140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.222943 (E_RNA) where: Base-Base interactions energy: -257.064 where: short stacking energy: -104.519 Base-Backbone interact. energy: -0.550 local terms energy: -131.609061 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -352.704559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.704559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.058232 (E_RNA) where: Base-Base interactions energy: -227.210 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.164 local terms energy: -126.684271 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -366.855208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.855208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.020401 (E_RNA) where: Base-Base interactions energy: -247.568 where: short stacking energy: -115.583 Base-Backbone interact. energy: -0.301 local terms energy: -119.151797 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -477.720784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.720784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.799942 (E_RNA) where: Base-Base interactions energy: -322.806 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.019 local terms energy: -154.975205 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -39.343 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -463.218802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.218802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.261151 (E_RNA) where: Base-Base interactions energy: -316.921 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.699 local terms energy: -145.641243 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -452.502674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.502674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.587753 (E_RNA) where: Base-Base interactions energy: -305.236 where: short stacking energy: -131.614 Base-Backbone interact. energy: -1.691 local terms energy: -145.660110 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -36.667 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -450.783221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.783221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.252736 (E_RNA) where: Base-Base interactions energy: -306.365 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.073 local terms energy: -144.814569 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -436.613075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.613075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.049631 (E_RNA) where: Base-Base interactions energy: -287.134 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.022 local terms energy: -149.893162 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -423.260753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.260753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.417133 (E_RNA) where: Base-Base interactions energy: -284.981 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.030 local terms energy: -138.406717 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -398.844489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.844489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.163192 (E_RNA) where: Base-Base interactions energy: -268.258 where: short stacking energy: -115.643 Base-Backbone interact. energy: -0.260 local terms energy: -130.645468 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -364.761159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.761159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.097945 (E_RNA) where: Base-Base interactions energy: -251.795 where: short stacking energy: -121.319 Base-Backbone interact. energy: -1.520 local terms energy: -111.782736 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -362.364271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.364271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.542948 (E_RNA) where: Base-Base interactions energy: -229.752 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.347 local terms energy: -133.443924 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -35.071 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -359.228077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.228077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.808556 (E_RNA) where: Base-Base interactions energy: -250.454 where: short stacking energy: -114.594 Base-Backbone interact. energy: 2.820 local terms energy: -112.174678 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -470.746765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.746765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.836467 (E_RNA) where: Base-Base interactions energy: -329.819 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.020 local terms energy: -140.997866 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -40.241 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -459.614969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.614969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.658094 (E_RNA) where: Base-Base interactions energy: -311.475 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.329 local terms energy: -147.854398 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -43.513 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -462.391950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.391950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.502744 (E_RNA) where: Base-Base interactions energy: -319.876 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.179 local terms energy: -142.447139 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -39.417 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -443.065008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.065008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.666522 (E_RNA) where: Base-Base interactions energy: -306.113 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.191 local terms energy: -137.361704 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -433.147278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.147278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.812583 (E_RNA) where: Base-Base interactions energy: -292.181 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.449 local terms energy: -141.182430 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -43.661 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: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -426.848811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.848811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.922825 (E_RNA) where: Base-Base interactions energy: -293.891 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.995 local terms energy: -133.037153 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -431.398868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.398868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.585319 (E_RNA) where: Base-Base interactions energy: -296.538 where: short stacking energy: -132.760 Base-Backbone interact. energy: -0.430 local terms energy: -134.617674 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -41.487 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: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -388.401252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.401252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512485 (E_RNA) where: Base-Base interactions energy: -279.367 where: short stacking energy: -122.083 Base-Backbone interact. energy: 0.338 local terms energy: -109.483301 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -31.594 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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -362.007657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.007657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.408316 (E_RNA) where: Base-Base interactions energy: -244.914 where: short stacking energy: -118.463 Base-Backbone interact. energy: -1.045 local terms energy: -117.449496 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 1.401 (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: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -362.279723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.279723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.359300 (E_RNA) where: Base-Base interactions energy: -237.322 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.949 local terms energy: -124.088534 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -30.363 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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -469.038324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.038324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.060523 (E_RNA) where: Base-Base interactions energy: -322.349 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.658 local terms energy: -146.053273 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -453.595472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.595472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.876865 (E_RNA) where: Base-Base interactions energy: -304.455 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.006 local terms energy: -149.415707 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -44.997 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: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -451.246342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.246342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.318955 (E_RNA) where: Base-Base interactions energy: -308.093 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.018 local terms energy: -144.207743 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -444.001878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.001878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.292446 (E_RNA) where: Base-Base interactions energy: -299.976 where: short stacking energy: -125.616 Base-Backbone interact. energy: -0.218 local terms energy: -144.098513 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -429.649604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.649604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.737074 (E_RNA) where: Base-Base interactions energy: -294.346 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.008 local terms energy: -135.382175 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -428.754247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.754247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.910368 (E_RNA) where: Base-Base interactions energy: -287.431 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.335 local terms energy: -141.144871 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -402.572506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.572506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.731288 (E_RNA) where: Base-Base interactions energy: -270.483 where: short stacking energy: -127.952 Base-Backbone interact. energy: -0.241 local terms energy: -132.007778 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -369.463207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.463207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.384255 (E_RNA) where: Base-Base interactions energy: -249.062 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.094 local terms energy: -121.228206 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -367.295358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.295358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.124939 (E_RNA) where: Base-Base interactions energy: -253.931 where: short stacking energy: -99.304 Base-Backbone interact. energy: -0.503 local terms energy: -113.691291 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -33.515 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: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -343.786556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.786556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.907924 (E_RNA) where: Base-Base interactions energy: -224.764 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.247 local terms energy: -118.896420 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -23.543 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -469.034414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.034414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.421436 (E_RNA) where: Base-Base interactions energy: -316.994 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.001 local terms energy: -154.426282 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -466.676189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.676189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.817772 (E_RNA) where: Base-Base interactions energy: -322.760 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.477 local terms energy: -143.580659 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -460.420295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.420295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.562809 (E_RNA) where: Base-Base interactions energy: -320.872 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.443 local terms energy: -139.247766 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -444.893478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.893478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.258223 (E_RNA) where: Base-Base interactions energy: -302.868 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.002 local terms energy: -142.387775 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -44.593 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: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -434.360576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.360576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.419658 (E_RNA) where: Base-Base interactions energy: -294.493 where: short stacking energy: -133.151 Base-Backbone interact. energy: -0.344 local terms energy: -139.582816 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -432.963106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.963106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.524913 (E_RNA) where: Base-Base interactions energy: -294.281 where: short stacking energy: -130.868 Base-Backbone interact. energy: -0.071 local terms energy: -139.173356 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -42.086 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: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -376.702516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.702516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.179355 (E_RNA) where: Base-Base interactions energy: -262.974 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.220 local terms energy: -115.985221 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -381.509511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.509511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.635517 (E_RNA) where: Base-Base interactions energy: -243.550 where: short stacking energy: -108.677 Base-Backbone interact. energy: -1.693 local terms energy: -138.391855 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -338.183030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.183030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.877333 (E_RNA) where: Base-Base interactions energy: -233.855 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.383 local terms energy: -105.639350 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -28.745 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: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -350.060161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.060161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.779399 (E_RNA) where: Base-Base interactions energy: -240.038 where: short stacking energy: -109.681 Base-Backbone interact. energy: -0.089 local terms energy: -111.653032 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -30.171 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: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -473.673388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.673388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.836735 (E_RNA) where: Base-Base interactions energy: -321.646 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.006 local terms energy: -153.185527 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -478.765980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.765980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.920160 (E_RNA) where: Base-Base interactions energy: -324.421 where: short stacking energy: -142.920 Base-Backbone interact. energy: -1.014 local terms energy: -153.485440 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -472.097599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.097599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.372536 (E_RNA) where: Base-Base interactions energy: -323.750 where: short stacking energy: -136.698 Base-Backbone interact. energy: -0.724 local terms energy: -147.898794 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -36.543 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: 167 Temperature: 1.050000 Total energy: -448.403231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.403231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.611373 (E_RNA) where: Base-Base interactions energy: -311.356 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.161 local terms energy: -137.094097 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -433.341497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.341497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.886377 (E_RNA) where: Base-Base interactions energy: -296.553 where: short stacking energy: -133.767 Base-Backbone interact. energy: 0.705 local terms energy: -138.038504 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -38.291 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: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -420.648132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.648132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.841061 (E_RNA) where: Base-Base interactions energy: -287.996 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.587 local terms energy: -132.258189 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -365.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.943329 (E_RNA) where: Base-Base interactions energy: -239.375 where: short stacking energy: -116.508 Base-Backbone interact. energy: -0.058 local terms energy: -129.510877 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -376.979676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.979676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.476115 (E_RNA) where: Base-Base interactions energy: -263.030 where: short stacking energy: -120.978 Base-Backbone interact. energy: -0.110 local terms energy: -115.335630 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -35.671 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -372.971450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.971450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.092624 (E_RNA) where: Base-Base interactions energy: -267.016 where: short stacking energy: -115.225 Base-Backbone interact. energy: -0.332 local terms energy: -105.744468 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -31.134 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: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -348.690533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.690533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.728781 (E_RNA) where: Base-Base interactions energy: -237.775 where: short stacking energy: -107.321 Base-Backbone interact. energy: -0.760 local terms energy: -110.193905 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -478.160183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.160183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.367377 (E_RNA) where: Base-Base interactions energy: -321.841 where: short stacking energy: -150.187 Base-Backbone interact. energy: 1.711 local terms energy: -158.236621 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -42.243 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -471.897964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.897964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285750 (E_RNA) where: Base-Base interactions energy: -318.711 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.001 local terms energy: -154.574276 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -464.939496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.939496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.105074 (E_RNA) where: Base-Base interactions energy: -323.038 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.348 local terms energy: -141.719252 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -40.862 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: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -441.461979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.461979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.468433 (E_RNA) where: Base-Base interactions energy: -305.541 where: short stacking energy: -132.958 Base-Backbone interact. energy: 1.336 local terms energy: -137.263628 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -437.155024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.155024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.330636 (E_RNA) where: Base-Base interactions energy: -296.342 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.234 local terms energy: -140.754565 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -409.870280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.870280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.079629 (E_RNA) where: Base-Base interactions energy: -274.450 where: short stacking energy: -127.048 Base-Backbone interact. energy: -0.390 local terms energy: -135.240042 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -387.705160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.705160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.422498 (E_RNA) where: Base-Base interactions energy: -260.963 where: short stacking energy: -127.386 Base-Backbone interact. energy: -0.185 local terms energy: -129.275108 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -376.017743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.017743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.421189 (E_RNA) where: Base-Base interactions energy: -256.903 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.447 local terms energy: -119.071093 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -374.020529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.020529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.266911 (E_RNA) where: Base-Base interactions energy: -243.799 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.195 local terms energy: -130.272226 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -358.154918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.154918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.419012 (E_RNA) where: Base-Base interactions energy: -246.692 where: short stacking energy: -113.982 Base-Backbone interact. energy: -0.394 local terms energy: -111.332921 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -29.366 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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -466.351649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.351649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.413910 (E_RNA) where: Base-Base interactions energy: -326.466 where: short stacking energy: -133.684 Base-Backbone interact. energy: -0.804 local terms energy: -141.143789 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -467.550111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.550111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.961476 (E_RNA) where: Base-Base interactions energy: -319.086 where: short stacking energy: -142.216 Base-Backbone interact. energy: -0.097 local terms energy: -148.777648 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -43.019 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -461.611739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.611739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.872959 (E_RNA) where: Base-Base interactions energy: -306.587 where: short stacking energy: -145.604 Base-Backbone interact. energy: -1.169 local terms energy: -154.117248 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -445.112133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.112133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.349120 (E_RNA) where: Base-Base interactions energy: -295.121 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.020 local terms energy: -150.207606 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -440.758255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.758255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.892776 (E_RNA) where: Base-Base interactions energy: -309.070 where: short stacking energy: -123.447 Base-Backbone interact. energy: -0.235 local terms energy: -131.587570 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -34.387 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -426.914572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.914572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.302796 (E_RNA) where: Base-Base interactions energy: -282.574 where: short stacking energy: -126.366 Base-Backbone interact. energy: -0.022 local terms energy: -144.706172 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -41.372 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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -381.741294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.741294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.166510 (E_RNA) where: Base-Base interactions energy: -253.714 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.773 local terms energy: -127.679009 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -31.860 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: 169 Temperature: 1.250000 Total energy: -359.439035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.439035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.512862 (E_RNA) where: Base-Base interactions energy: -238.324 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.833 local terms energy: -120.356072 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -30.492 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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -371.034297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.034297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.305988 (E_RNA) where: Base-Base interactions energy: -251.403 where: short stacking energy: -120.683 Base-Backbone interact. energy: -0.675 local terms energy: -119.227087 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -33.297 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: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -355.664383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.664383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.583778 (E_RNA) where: Base-Base interactions energy: -234.370 where: short stacking energy: -105.481 Base-Backbone interact. energy: -0.218 local terms energy: -122.996348 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -473.424723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.424723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.908338 (E_RNA) where: Base-Base interactions energy: -324.084 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.791 local terms energy: -150.032847 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -460.459599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.459599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641750 (E_RNA) where: Base-Base interactions energy: -319.667 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.525 local terms energy: -140.448966 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -37.746 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -454.379358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.379358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.518451 (E_RNA) where: Base-Base interactions energy: -312.132 where: short stacking energy: -153.953 Base-Backbone interact. energy: 2.121 local terms energy: -144.506813 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -45.353 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: 170 Temperature: 1.050000 Total energy: -446.849139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.849139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.265730 (E_RNA) where: Base-Base interactions energy: -301.021 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.007 local terms energy: -146.237630 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -429.791366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.791366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.990068 (E_RNA) where: Base-Base interactions energy: -285.186 where: short stacking energy: -132.192 Base-Backbone interact. energy: -0.179 local terms energy: -144.624998 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -440.414259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.414259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.653136 (E_RNA) where: Base-Base interactions energy: -314.405 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.771 local terms energy: -125.477183 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -383.906917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.906917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.190083 (E_RNA) where: Base-Base interactions energy: -255.497 where: short stacking energy: -117.656 Base-Backbone interact. energy: 0.203 local terms energy: -128.895854 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -36.712 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: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -386.287799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.287799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.660773 (E_RNA) where: Base-Base interactions energy: -264.242 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.245 local terms energy: -122.173721 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -370.472964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.472964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.645601 (E_RNA) where: Base-Base interactions energy: -246.955 where: short stacking energy: -123.079 Base-Backbone interact. energy: -0.100 local terms energy: -123.590318 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -359.673935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.673935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.953728 (E_RNA) where: Base-Base interactions energy: -243.142 where: short stacking energy: -116.343 Base-Backbone interact. energy: -0.700 local terms energy: -116.111643 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -33.047 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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -455.182113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.182113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.788869 (E_RNA) where: Base-Base interactions energy: -311.380 where: short stacking energy: -140.922 Base-Backbone interact. energy: -0.011 local terms energy: -145.397702 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 1.607 (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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -462.866287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.866287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.103563 (E_RNA) where: Base-Base interactions energy: -311.922 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.358 local terms energy: -150.823678 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -42.960 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: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -473.064874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.064874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.180975 (E_RNA) where: Base-Base interactions energy: -328.675 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.154 local terms energy: -144.352421 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -452.458931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.458931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.727866 (E_RNA) where: Base-Base interactions energy: -312.595 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.004 local terms energy: -140.128176 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -435.450287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.450287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.772933 (E_RNA) where: Base-Base interactions energy: -310.553 where: short stacking energy: -141.416 Base-Backbone interact. energy: -0.092 local terms energy: -125.127702 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -430.467329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.467329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.895977 (E_RNA) where: Base-Base interactions energy: -292.500 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.301 local terms energy: -138.094749 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -37.758 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: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -391.317331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.317331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.334748 (E_RNA) where: Base-Base interactions energy: -262.629 where: short stacking energy: -123.898 Base-Backbone interact. energy: -0.331 local terms energy: -129.375230 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -36.757 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -367.719269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.719269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.396810 (E_RNA) where: Base-Base interactions energy: -250.738 where: short stacking energy: -109.897 Base-Backbone interact. energy: 3.859 local terms energy: -121.518272 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -29.358 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -346.790315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.790315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.957340 (E_RNA) where: Base-Base interactions energy: -243.743 where: short stacking energy: -99.024 Base-Backbone interact. energy: -0.148 local terms energy: -106.066210 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -391.887416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.887416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.928622 (E_RNA) where: Base-Base interactions energy: -270.779 where: short stacking energy: -109.587 Base-Backbone interact. energy: -1.123 local terms energy: -120.026274 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -462.059011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.059011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.331752 (E_RNA) where: Base-Base interactions energy: -314.329 where: short stacking energy: -151.750 Base-Backbone interact. energy: 0.260 local terms energy: -148.262853 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -472.294881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.294881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.016096 (E_RNA) where: Base-Base interactions energy: -332.357 where: short stacking energy: -138.208 Base-Backbone interact. energy: 0.237 local terms energy: -141.896004 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -477.144377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.144377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.361897 (E_RNA) where: Base-Base interactions energy: -332.371 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.201 local terms energy: -144.789983 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -41.247 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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -452.657269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.657269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.558734 (E_RNA) where: Base-Base interactions energy: -306.945 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.005 local terms energy: -146.608940 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -43.724 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -446.984171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.984171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.132635 (E_RNA) where: Base-Base interactions energy: -306.112 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.375 local terms energy: -140.644911 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -404.112007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.112007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.218281 (E_RNA) where: Base-Base interactions energy: -275.432 where: short stacking energy: -127.586 Base-Backbone interact. energy: -0.196 local terms energy: -128.589595 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -413.015888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.015888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.606936 (E_RNA) where: Base-Base interactions energy: -282.238 where: short stacking energy: -116.263 Base-Backbone interact. energy: -0.155 local terms energy: -131.214469 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -39.592 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: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -368.059919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.059919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.169020 (E_RNA) where: Base-Base interactions energy: -246.064 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.399 local terms energy: -122.705886 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -386.751313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.751313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.998655 (E_RNA) where: Base-Base interactions energy: -266.318 where: short stacking energy: -126.987 Base-Backbone interact. energy: -0.187 local terms energy: -120.493138 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -348.480203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.480203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.004120 (E_RNA) where: Base-Base interactions energy: -219.785 where: short stacking energy: -111.879 Base-Backbone interact. energy: -0.152 local terms energy: -129.067023 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -34.409 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: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -469.146699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.146699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.216072 (E_RNA) where: Base-Base interactions energy: -314.345 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.001 local terms energy: -154.869853 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -469.689660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.689660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.881362 (E_RNA) where: Base-Base interactions energy: -326.176 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.638 local terms energy: -143.066969 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -43.800 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: 173 Temperature: 1.000000 Total energy: -467.053269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.053269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.241077 (E_RNA) where: Base-Base interactions energy: -330.072 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.010 local terms energy: -138.159655 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.865 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: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -453.559530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.559530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.299756 (E_RNA) where: Base-Base interactions energy: -319.543 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.879 local terms energy: -134.877070 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -441.136941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.136941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.215086 (E_RNA) where: Base-Base interactions energy: -297.469 where: short stacking energy: -126.589 Base-Backbone interact. energy: -0.053 local terms energy: -143.693522 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -428.910277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.910277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.207794 (E_RNA) where: Base-Base interactions energy: -286.743 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.017 local terms energy: -142.447847 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -43.874 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -385.920335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.920335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.188681 (E_RNA) where: Base-Base interactions energy: -262.814 where: short stacking energy: -109.165 Base-Backbone interact. energy: -0.863 local terms energy: -123.511716 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -373.596868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.596868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.300637 (E_RNA) where: Base-Base interactions energy: -251.622 where: short stacking energy: -123.050 Base-Backbone interact. energy: -0.239 local terms energy: -123.439551 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -372.069506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.069506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.459551 (E_RNA) where: Base-Base interactions energy: -242.372 where: short stacking energy: -107.312 Base-Backbone interact. energy: 3.458 local terms energy: -133.545974 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -357.485059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.485059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.792187 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.015 local terms energy: -108.926113 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -473.581273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.581273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.973511 (E_RNA) where: Base-Base interactions energy: -313.465 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.338 local terms energy: -160.170629 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -476.837771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.837771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.034949 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -142.754 Base-Backbone interact. energy: -1.375 local terms energy: -152.280470 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -466.065041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.065041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.266741 (E_RNA) where: Base-Base interactions energy: -317.432 where: short stacking energy: -138.712 Base-Backbone interact. energy: -0.164 local terms energy: -148.671154 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -446.058401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.058401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.155256 (E_RNA) where: Base-Base interactions energy: -306.943 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.006 local terms energy: -141.206452 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -436.029037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.029037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.835675 (E_RNA) where: Base-Base interactions energy: -300.626 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.009 local terms energy: -136.200575 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -417.387587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.387587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.578510 (E_RNA) where: Base-Base interactions energy: -286.765 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.279 local terms energy: -130.535244 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -385.320511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.320511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.489906 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.271 local terms energy: -117.479218 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -383.760445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.760445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.851019 (E_RNA) where: Base-Base interactions energy: -268.225 where: short stacking energy: -122.089 Base-Backbone interact. energy: -0.004 local terms energy: -115.622112 where: bonds (distance) C4'-P energy: -8.957 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -351.497018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.497018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.746976 (E_RNA) where: Base-Base interactions energy: -247.629 where: short stacking energy: -106.174 Base-Backbone interact. energy: -0.460 local terms energy: -103.658188 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -348.682378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.682378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.908321 (E_RNA) where: Base-Base interactions energy: -245.372 where: short stacking energy: -119.952 Base-Backbone interact. energy: -1.038 local terms energy: -102.497525 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -468.102798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.102798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.205334 (E_RNA) where: Base-Base interactions energy: -320.267 where: short stacking energy: -151.872 Base-Backbone interact. energy: -0.292 local terms energy: -147.646734 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -45.148 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -467.691271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.691271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.831234 (E_RNA) where: Base-Base interactions energy: -330.722 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.055 local terms energy: -137.053771 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -40.328 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: 175 Temperature: 1.000000 Total energy: -464.262702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.262702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.385452 (E_RNA) where: Base-Base interactions energy: -316.206 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.394 local terms energy: -147.785572 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -440.153891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.153891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.000212 (E_RNA) where: Base-Base interactions energy: -304.850 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.379 local terms energy: -136.771361 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -434.666468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.666468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.045768 (E_RNA) where: Base-Base interactions energy: -286.944 where: short stacking energy: -139.016 Base-Backbone interact. energy: -0.323 local terms energy: -147.778812 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -415.116919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.116919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.446092 (E_RNA) where: Base-Base interactions energy: -277.601 where: short stacking energy: -129.660 Base-Backbone interact. energy: -0.535 local terms energy: -137.309565 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -34.410 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -380.234205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.234205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.498163 (E_RNA) where: Base-Base interactions energy: -253.249 where: short stacking energy: -109.753 Base-Backbone interact. energy: -0.398 local terms energy: -126.851546 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -372.576210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.576210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.104964 (E_RNA) where: Base-Base interactions energy: -242.593 where: short stacking energy: -118.013 Base-Backbone interact. energy: -0.557 local terms energy: -129.954131 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -32.978 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: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -346.901875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.901875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.772990 (E_RNA) where: Base-Base interactions energy: -233.740 where: short stacking energy: -100.716 Base-Backbone interact. energy: -0.184 local terms energy: -113.848324 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -357.588597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.588597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.280657 (E_RNA) where: Base-Base interactions energy: -238.691 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.327 local terms energy: -119.261996 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -468.748622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.748622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.926595 (E_RNA) where: Base-Base interactions energy: -328.873 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.118 local terms energy: -139.935959 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -471.388362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.388362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.563310 (E_RNA) where: Base-Base interactions energy: -331.177 where: short stacking energy: -143.512 Base-Backbone interact. energy: -0.559 local terms energy: -139.826747 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -39.503 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -456.083238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.083238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.237948 (E_RNA) where: Base-Base interactions energy: -318.398 where: short stacking energy: -148.462 Base-Backbone interact. energy: -0.341 local terms energy: -137.498747 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -451.574208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.574208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.755072 (E_RNA) where: Base-Base interactions energy: -313.217 where: short stacking energy: -137.275 Base-Backbone interact. energy: 0.136 local terms energy: -138.674064 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -40.229 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -441.032045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.032045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.055329 (E_RNA) where: Base-Base interactions energy: -300.875 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.004 local terms energy: -140.176263 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -414.818751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.818751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.861274 (E_RNA) where: Base-Base interactions energy: -276.816 where: short stacking energy: -128.982 Base-Backbone interact. energy: -0.473 local terms energy: -137.571713 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -366.735097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.905357 (E_RNA) where: Base-Base interactions energy: -243.600 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.050 local terms energy: -123.255355 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -377.933333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.933333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.705561 (E_RNA) where: Base-Base interactions energy: -257.910 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.076 local terms energy: -120.719592 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -370.467671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.467671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.615038 (E_RNA) where: Base-Base interactions energy: -250.316 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.050 local terms energy: -120.249424 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -39.981 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -356.135819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.135819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.682371 (E_RNA) where: Base-Base interactions energy: -246.292 where: short stacking energy: -113.810 Base-Backbone interact. energy: 0.425 local terms energy: -112.815096 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -463.724409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.724409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.962380 (E_RNA) where: Base-Base interactions energy: -320.537 where: short stacking energy: -140.639 Base-Backbone interact. energy: -0.262 local terms energy: -143.163576 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -40.527 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -466.310995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.310995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.932785 (E_RNA) where: Base-Base interactions energy: -324.263 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.011 local terms energy: -143.659615 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -462.472978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.472978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.595135 (E_RNA) where: Base-Base interactions energy: -320.954 where: short stacking energy: -141.600 Base-Backbone interact. energy: -0.151 local terms energy: -141.490232 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -39.839 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -446.485863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.485863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.564110 (E_RNA) where: Base-Base interactions energy: -302.444 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.729 local terms energy: -143.391206 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -418.880152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.880152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.507255 (E_RNA) where: Base-Base interactions energy: -281.119 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.031 local terms energy: -138.357193 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -391.246236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.304677 (E_RNA) where: Base-Base interactions energy: -252.593 where: short stacking energy: -123.394 Base-Backbone interact. energy: -0.639 local terms energy: -138.072750 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -399.618338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.618338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.996812 (E_RNA) where: Base-Base interactions energy: -269.036 where: short stacking energy: -118.015 Base-Backbone interact. energy: 0.016 local terms energy: -130.976590 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -408.294130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.294130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.523755 (E_RNA) where: Base-Base interactions energy: -270.549 where: short stacking energy: -130.662 Base-Backbone interact. energy: 0.045 local terms energy: -138.020455 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -43.333 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: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -352.150055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.150055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.756587 (E_RNA) where: Base-Base interactions energy: -231.463 where: short stacking energy: -106.414 Base-Backbone interact. energy: -0.022 local terms energy: -125.271389 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 4.607 (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: 177 Temperature: 1.350000 Total energy: -353.311350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.311350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.489792 (E_RNA) where: Base-Base interactions energy: -241.979 where: short stacking energy: -112.619 Base-Backbone interact. energy: 1.332 local terms energy: -112.843095 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -28.520 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -464.723038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.723038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.989370 (E_RNA) where: Base-Base interactions energy: -319.514 where: short stacking energy: -137.610 Base-Backbone interact. energy: -1.023 local terms energy: -144.452025 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -455.157871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.157871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.322486 (E_RNA) where: Base-Base interactions energy: -303.909 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.297 local terms energy: -152.117180 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -458.064366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.064366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.240120 (E_RNA) where: Base-Base interactions energy: -316.656 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.151 local terms energy: -141.433684 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -38.039 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -450.988222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.988222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.072435 (E_RNA) where: Base-Base interactions energy: -312.709 where: short stacking energy: -145.657 Base-Backbone interact. energy: 0.065 local terms energy: -138.428540 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -443.164089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.164089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.418289 (E_RNA) where: Base-Base interactions energy: -313.020 where: short stacking energy: -122.852 Base-Backbone interact. energy: -0.429 local terms energy: -129.969009 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -37.914 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: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -419.183066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.183066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.077773 (E_RNA) where: Base-Base interactions energy: -281.800 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.106 local terms energy: -139.172056 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -392.780765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.780765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.021736 (E_RNA) where: Base-Base interactions energy: -258.449 where: short stacking energy: -117.551 Base-Backbone interact. energy: -0.129 local terms energy: -134.443744 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -400.842254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.842254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.134125 (E_RNA) where: Base-Base interactions energy: -283.064 where: short stacking energy: -125.619 Base-Backbone interact. energy: 0.449 local terms energy: -118.520014 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -353.123744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.123744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.986741 (E_RNA) where: Base-Base interactions energy: -237.153 where: short stacking energy: -101.637 Base-Backbone interact. energy: -0.991 local terms energy: -117.842052 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -364.705746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.705746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.816826 (E_RNA) where: Base-Base interactions energy: -237.281 where: short stacking energy: -110.746 Base-Backbone interact. energy: -0.383 local terms energy: -127.152705 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -470.853865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.853865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.922978 (E_RNA) where: Base-Base interactions energy: -334.757 where: short stacking energy: -147.199 Base-Backbone interact. energy: -0.627 local terms energy: -135.538986 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -41.204 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -468.724788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.724788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.965463 (E_RNA) where: Base-Base interactions energy: -326.560 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.057 local terms energy: -142.348832 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -447.777744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.777744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.558589 (E_RNA) where: Base-Base interactions energy: -303.271 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.078 local terms energy: -145.209812 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -43.757 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: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -456.484905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.484905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.870215 (E_RNA) where: Base-Base interactions energy: -312.781 where: short stacking energy: -134.759 Base-Backbone interact. energy: -0.324 local terms energy: -143.764732 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -44.093 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -441.550836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.550836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.580441 (E_RNA) where: Base-Base interactions energy: -295.706 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.014 local terms energy: -145.859799 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -389.944620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.944620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.947438 (E_RNA) where: Base-Base interactions energy: -258.370 where: short stacking energy: -115.423 Base-Backbone interact. energy: -0.068 local terms energy: -131.509824 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -416.405742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.405742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.623703 (E_RNA) where: Base-Base interactions energy: -280.688 where: short stacking energy: -121.718 Base-Backbone interact. energy: -0.167 local terms energy: -135.768457 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -409.652946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.652946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.957497 (E_RNA) where: Base-Base interactions energy: -274.287 where: short stacking energy: -125.231 Base-Backbone interact. energy: 0.771 local terms energy: -136.441450 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -355.581004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.581004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.629894 (E_RNA) where: Base-Base interactions energy: -247.506 where: short stacking energy: -106.169 Base-Backbone interact. energy: -0.454 local terms energy: -107.669715 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -337.142916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.142916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.355824 (E_RNA) where: Base-Base interactions energy: -218.921 where: short stacking energy: -107.167 Base-Backbone interact. energy: -0.326 local terms energy: -118.108378 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -478.238363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.238363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.540201 (E_RNA) where: Base-Base interactions energy: -335.600 where: short stacking energy: -145.368 Base-Backbone interact. energy: 0.136 local terms energy: -143.076091 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -466.219865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.219865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.386477 (E_RNA) where: Base-Base interactions energy: -319.584 where: short stacking energy: -144.507 Base-Backbone interact. energy: -1.160 local terms energy: -145.642377 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -40.612 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: 180 Temperature: 1.000000 Total energy: -452.288079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.288079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.501156 (E_RNA) where: Base-Base interactions energy: -302.581 where: short stacking energy: -132.764 Base-Backbone interact. energy: 0.941 local terms energy: -150.860793 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -41.258 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: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -429.138286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.138286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.400320 (E_RNA) where: Base-Base interactions energy: -303.562 where: short stacking energy: -129.899 Base-Backbone interact. energy: 0.388 local terms energy: -126.225932 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -453.020252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.020252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.408530 (E_RNA) where: Base-Base interactions energy: -318.287 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.665 local terms energy: -134.456266 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -401.024953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.024953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.328548 (E_RNA) where: Base-Base interactions energy: -278.295 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.013 local terms energy: -123.020511 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -34.365 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -423.540109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.540109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.996899 (E_RNA) where: Base-Base interactions energy: -291.907 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.647 local terms energy: -133.442650 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -406.730098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.730098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.447986 (E_RNA) where: Base-Base interactions energy: -284.229 where: short stacking energy: -119.782 Base-Backbone interact. energy: 2.539 local terms energy: -125.757970 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -38.824 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: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -354.302050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.302050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.764289 (E_RNA) where: Base-Base interactions energy: -244.156 where: short stacking energy: -107.665 Base-Backbone interact. energy: -0.093 local terms energy: -110.515481 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -354.467893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.467893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.540957 (E_RNA) where: Base-Base interactions energy: -236.260 where: short stacking energy: -104.852 Base-Backbone interact. energy: -0.747 local terms energy: -117.534272 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -473.789271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.789271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992395 (E_RNA) where: Base-Base interactions energy: -329.968 where: short stacking energy: -142.332 Base-Backbone interact. energy: -0.208 local terms energy: -143.815787 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -470.099860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.099860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.223438 (E_RNA) where: Base-Base interactions energy: -318.119 where: short stacking energy: -138.113 Base-Backbone interact. energy: -0.561 local terms energy: -151.543375 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -40.029 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: 181 Temperature: 1.000000 Total energy: -459.646408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.646408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.871916 (E_RNA) where: Base-Base interactions energy: -305.877 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.239 local terms energy: -153.755964 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -44.884 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -449.122050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.122050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.209801 (E_RNA) where: Base-Base interactions energy: -312.467 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.070 local terms energy: -136.672853 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -455.250982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.250982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.269549 (E_RNA) where: Base-Base interactions energy: -319.691 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.154 local terms energy: -135.423982 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -423.037188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.037188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.175376 (E_RNA) where: Base-Base interactions energy: -292.319 where: short stacking energy: -131.829 Base-Backbone interact. energy: -0.168 local terms energy: -130.688435 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -41.267 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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -407.629378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.629378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.853567 (E_RNA) where: Base-Base interactions energy: -285.194 where: short stacking energy: -131.732 Base-Backbone interact. energy: -0.550 local terms energy: -123.109673 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -39.564 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -353.839090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.839090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.173756 (E_RNA) where: Base-Base interactions energy: -234.760 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.129 local terms energy: -119.284482 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -33.378 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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -349.869457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.869457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.441877 (E_RNA) where: Base-Base interactions energy: -235.038 where: short stacking energy: -99.607 Base-Backbone interact. energy: -0.164 local terms energy: -115.240111 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -32.918 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: 181 Temperature: 1.350000 Total energy: -344.358407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.358407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.675792 (E_RNA) where: Base-Base interactions energy: -220.698 where: short stacking energy: -104.767 Base-Backbone interact. energy: -0.801 local terms energy: -123.177408 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -480.686352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.686352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.040394 (E_RNA) where: Base-Base interactions energy: -331.442 where: short stacking energy: -142.557 Base-Backbone interact. energy: 0.684 local terms energy: -150.281997 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -463.393897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.393897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.466949 (E_RNA) where: Base-Base interactions energy: -322.224 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.005 local terms energy: -141.237532 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -443.009095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.009095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.190241 (E_RNA) where: Base-Base interactions energy: -293.673 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.650 local terms energy: -148.868079 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -444.002402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.002402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.232913 (E_RNA) where: Base-Base interactions energy: -301.696 where: short stacking energy: -133.978 Base-Backbone interact. energy: -0.744 local terms energy: -141.792929 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -39.734 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: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -446.582445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.582445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.665131 (E_RNA) where: Base-Base interactions energy: -305.901 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.283 local terms energy: -140.481216 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.447 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -427.284161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.284161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.622703 (E_RNA) where: Base-Base interactions energy: -290.644 where: short stacking energy: -115.888 Base-Backbone interact. energy: -0.080 local terms energy: -136.898317 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -38.822 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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -384.193498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.193498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.136927 (E_RNA) where: Base-Base interactions energy: -269.647 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.059 local terms energy: -115.430609 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -36.282 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: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -400.161936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.161936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.574077 (E_RNA) where: Base-Base interactions energy: -268.914 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.174 local terms energy: -131.486257 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -40.406 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -358.682973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.682973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.442354 (E_RNA) where: Base-Base interactions energy: -246.138 where: short stacking energy: -121.009 Base-Backbone interact. energy: 0.427 local terms energy: -115.731027 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -33.456 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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -356.903343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.903343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.518088 (E_RNA) where: Base-Base interactions energy: -234.118 where: short stacking energy: -113.000 Base-Backbone interact. energy: -0.235 local terms energy: -123.164735 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -473.347203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.347203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.585107 (E_RNA) where: Base-Base interactions energy: -329.485 where: short stacking energy: -144.838 Base-Backbone interact. energy: -0.965 local terms energy: -143.135980 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -42.063 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: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -466.603987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.603987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.851842 (E_RNA) where: Base-Base interactions energy: -315.620 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.310 local terms energy: -150.922554 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -446.700845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.700845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.984117 (E_RNA) where: Base-Base interactions energy: -302.654 where: short stacking energy: -128.051 Base-Backbone interact. energy: -0.170 local terms energy: -144.160865 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -450.242259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.242259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.698710 (E_RNA) where: Base-Base interactions energy: -310.879 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.181 local terms energy: -139.638804 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -42.461 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: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -423.892485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.892485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.232004 (E_RNA) where: Base-Base interactions energy: -276.585 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.165 local terms energy: -147.481451 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -41.133 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: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -427.873402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.873402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.082204 (E_RNA) where: Base-Base interactions energy: -302.232 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.039 local terms energy: -125.810556 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -365.618913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.618913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.923684 (E_RNA) where: Base-Base interactions energy: -242.289 where: short stacking energy: -111.300 Base-Backbone interact. energy: -0.898 local terms energy: -124.736445 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -377.208766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.208766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.991055 (E_RNA) where: Base-Base interactions energy: -262.393 where: short stacking energy: -114.727 Base-Backbone interact. energy: -0.265 local terms energy: -115.332904 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -397.245567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.245567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.345240 (E_RNA) where: Base-Base interactions energy: -270.389 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.633 local terms energy: -126.323127 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -375.898482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.898482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.594408 (E_RNA) where: Base-Base interactions energy: -258.237 where: short stacking energy: -122.077 Base-Backbone interact. energy: -0.114 local terms energy: -119.243329 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -478.833980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.833980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.124806 (E_RNA) where: Base-Base interactions energy: -327.903 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.059 local terms energy: -151.162634 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -41.656 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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -457.034271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.034271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.169046 (E_RNA) where: Base-Base interactions energy: -303.512 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.103 local terms energy: -153.553308 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -46.072 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -451.335618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.335618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.097407 (E_RNA) where: Base-Base interactions energy: -304.994 where: short stacking energy: -125.105 Base-Backbone interact. energy: -0.077 local terms energy: -147.025834 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -442.121353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.121353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.161586 (E_RNA) where: Base-Base interactions energy: -299.052 where: short stacking energy: -142.031 Base-Backbone interact. energy: -0.958 local terms energy: -142.151784 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -39.131 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -426.093361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.093361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.150319 (E_RNA) where: Base-Base interactions energy: -287.180 where: short stacking energy: -137.142 Base-Backbone interact. energy: 1.118 local terms energy: -140.088360 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -42.748 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: 184 Temperature: 1.150000 Total energy: -430.659230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.659230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.697805 (E_RNA) where: Base-Base interactions energy: -302.633 where: short stacking energy: -128.149 Base-Backbone interact. energy: 0.978 local terms energy: -129.042765 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -386.699806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.699806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.560291 (E_RNA) where: Base-Base interactions energy: -259.097 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.005 local terms energy: -128.457938 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -370.615913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.615913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.905869 (E_RNA) where: Base-Base interactions energy: -257.072 where: short stacking energy: -114.031 Base-Backbone interact. energy: -0.017 local terms energy: -113.816935 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -34.208 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: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -366.825508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.825508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.277741 (E_RNA) where: Base-Base interactions energy: -241.321 where: short stacking energy: -108.738 Base-Backbone interact. energy: -0.752 local terms energy: -125.205037 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -31.715 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: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -369.072993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.072993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.144307 (E_RNA) where: Base-Base interactions energy: -259.420 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.092 local terms energy: -110.632070 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -477.495867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.495867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.636465 (E_RNA) where: Base-Base interactions energy: -325.330 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.773 local terms energy: -151.533304 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -42.854 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: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -450.907777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.907777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.556258 (E_RNA) where: Base-Base interactions energy: -306.847 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.043 local terms energy: -145.666491 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -455.811882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.811882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.903609 (E_RNA) where: Base-Base interactions energy: -307.927 where: short stacking energy: -149.923 Base-Backbone interact. energy: -0.592 local terms energy: -147.385255 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -43.461 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: 185 Temperature: 1.050000 Total energy: -442.516421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.516421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.778315 (E_RNA) where: Base-Base interactions energy: -303.779 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.496 local terms energy: -138.503177 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -36.875 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -388.274398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.274398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.553871 (E_RNA) where: Base-Base interactions energy: -242.767 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.680 local terms energy: -145.107570 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -425.130399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.130399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.315080 (E_RNA) where: Base-Base interactions energy: -294.893 where: short stacking energy: -127.851 Base-Backbone interact. energy: -0.063 local terms energy: -130.358633 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -393.259871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.259871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.936037 (E_RNA) where: Base-Base interactions energy: -257.836 where: short stacking energy: -125.287 Base-Backbone interact. energy: -0.288 local terms energy: -137.811581 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -371.010890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.010890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.574285 (E_RNA) where: Base-Base interactions energy: -243.712 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.562 local terms energy: -127.300127 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -354.875908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.875908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.586235 (E_RNA) where: Base-Base interactions energy: -246.861 where: short stacking energy: -108.180 Base-Backbone interact. energy: -0.491 local terms energy: -109.234706 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -350.785988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.785988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.516409 (E_RNA) where: Base-Base interactions energy: -242.135 where: short stacking energy: -109.956 Base-Backbone interact. energy: 0.821 local terms energy: -110.203374 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -476.149669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.149669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.282388 (E_RNA) where: Base-Base interactions energy: -320.198 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.001 local terms energy: -156.083071 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -472.767912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.767912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.818759 (E_RNA) where: Base-Base interactions energy: -332.097 where: short stacking energy: -147.929 Base-Backbone interact. energy: -0.074 local terms energy: -140.648056 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -457.729823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.729823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.879253 (E_RNA) where: Base-Base interactions energy: -307.083 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.181 local terms energy: -152.615308 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -439.255131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.255131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.154355 (E_RNA) where: Base-Base interactions energy: -298.913 where: short stacking energy: -140.161 Base-Backbone interact. energy: 1.136 local terms energy: -142.377461 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -44.258 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: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -435.356401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.356401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.438274 (E_RNA) where: Base-Base interactions energy: -298.832 where: short stacking energy: -125.236 Base-Backbone interact. energy: -0.142 local terms energy: -136.464826 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -434.652189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.652189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.501753 (E_RNA) where: Base-Base interactions energy: -295.985 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.019 local terms energy: -141.497533 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -376.702736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.702736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.834562 (E_RNA) where: Base-Base interactions energy: -261.956 where: short stacking energy: -131.511 Base-Backbone interact. energy: -0.150 local terms energy: -114.728672 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -35.750 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: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -374.286811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.286811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.475336 (E_RNA) where: Base-Base interactions energy: -255.912 where: short stacking energy: -119.676 Base-Backbone interact. energy: -0.754 local terms energy: -117.809478 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -36.383 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -372.406518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.406518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.160533 (E_RNA) where: Base-Base interactions energy: -251.295 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.185 local terms energy: -121.680350 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -338.604693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.604693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.797204 (E_RNA) where: Base-Base interactions energy: -233.801 where: short stacking energy: -91.319 Base-Backbone interact. energy: -0.075 local terms energy: -105.921684 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -27.212 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -464.537105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.537105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.647086 (E_RNA) where: Base-Base interactions energy: -307.829 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.124 local terms energy: -156.693718 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -42.751 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -457.603991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.603991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.353036 (E_RNA) where: Base-Base interactions energy: -307.574 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.079 local terms energy: -151.700211 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -455.951906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.951906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.092351 (E_RNA) where: Base-Base interactions energy: -307.715 where: short stacking energy: -129.968 Base-Backbone interact. energy: -0.381 local terms energy: -147.996394 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -455.368541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.368541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.597932 (E_RNA) where: Base-Base interactions energy: -306.547 where: short stacking energy: -149.861 Base-Backbone interact. energy: -0.000 local terms energy: -149.051051 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -441.197135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.197135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.299263 (E_RNA) where: Base-Base interactions energy: -306.777 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.127 local terms energy: -134.395076 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -438.279723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.279723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.993082 (E_RNA) where: Base-Base interactions energy: -303.297 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.004 local terms energy: -136.691590 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -42.869 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: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -364.325810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.325810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.842244 (E_RNA) where: Base-Base interactions energy: -239.984 where: short stacking energy: -122.124 Base-Backbone interact. energy: -0.316 local terms energy: -124.542024 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -35.813 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -354.069686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.069686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.270456 (E_RNA) where: Base-Base interactions energy: -242.697 where: short stacking energy: -100.835 Base-Backbone interact. energy: -0.176 local terms energy: -111.397734 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -366.382978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.382978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.664034 (E_RNA) where: Base-Base interactions energy: -238.554 where: short stacking energy: -122.431 Base-Backbone interact. energy: -0.047 local terms energy: -128.062654 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -37.199 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: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -348.915304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.915304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.520290 (E_RNA) where: Base-Base interactions energy: -235.641 where: short stacking energy: -103.502 Base-Backbone interact. energy: -0.634 local terms energy: -113.245269 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -27.112 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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -468.330307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.330307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.155676 (E_RNA) where: Base-Base interactions energy: -321.984 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.221 local terms energy: -146.950368 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -462.017005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.017005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.109068 (E_RNA) where: Base-Base interactions energy: -306.099 where: short stacking energy: -144.582 Base-Backbone interact. energy: 0.215 local terms energy: -156.225386 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -451.396032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.396032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.676582 (E_RNA) where: Base-Base interactions energy: -304.965 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.120 local terms energy: -146.591644 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -455.039811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.039811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.139274 (E_RNA) where: Base-Base interactions energy: -310.736 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.471 local terms energy: -143.931784 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -396.786217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.786217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.168059 (E_RNA) where: Base-Base interactions energy: -267.226 where: short stacking energy: -125.967 Base-Backbone interact. energy: -0.941 local terms energy: -129.001254 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -426.007047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.007047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.338888 (E_RNA) where: Base-Base interactions energy: -293.294 where: short stacking energy: -129.281 Base-Backbone interact. energy: -0.013 local terms energy: -133.032071 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -373.905742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.905742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.115922 (E_RNA) where: Base-Base interactions energy: -250.119 where: short stacking energy: -108.264 Base-Backbone interact. energy: 0.261 local terms energy: -124.258483 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -31.766 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: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -403.914728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.914728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.084607 (E_RNA) where: Base-Base interactions energy: -284.053 where: short stacking energy: -124.197 Base-Backbone interact. energy: -0.131 local terms energy: -119.900649 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -362.051335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.051335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.260959 (E_RNA) where: Base-Base interactions energy: -255.058 where: short stacking energy: -99.270 Base-Backbone interact. energy: -0.353 local terms energy: -106.850121 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -347.013115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.013115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.630170 (E_RNA) where: Base-Base interactions energy: -223.314 where: short stacking energy: -99.064 Base-Backbone interact. energy: -0.172 local terms energy: -124.143625 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -32.583 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: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -473.414393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.414393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.810960 (E_RNA) where: Base-Base interactions energy: -325.751 where: short stacking energy: -142.724 Base-Backbone interact. energy: -0.102 local terms energy: -148.957757 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -45.100 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: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -462.512813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.512813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.628063 (E_RNA) where: Base-Base interactions energy: -322.769 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.010 local terms energy: -139.849243 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -42.804 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -446.023510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.023510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.088168 (E_RNA) where: Base-Base interactions energy: -300.313 where: short stacking energy: -126.551 Base-Backbone interact. energy: 2.285 local terms energy: -148.059581 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -39.655 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -453.619682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.619682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.902169 (E_RNA) where: Base-Base interactions energy: -312.322 where: short stacking energy: -135.948 Base-Backbone interact. energy: -0.802 local terms energy: -140.778519 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -41.540 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -405.131559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.131559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.269542 (E_RNA) where: Base-Base interactions energy: -264.755 where: short stacking energy: -127.084 Base-Backbone interact. energy: -0.297 local terms energy: -140.217509 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -41.020 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: 189 Temperature: 1.150000 Total energy: -424.233659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.233659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.707274 (E_RNA) where: Base-Base interactions energy: -295.682 where: short stacking energy: -132.904 Base-Backbone interact. energy: -0.262 local terms energy: -128.763831 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -39.225 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -386.170365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.170365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.918236 (E_RNA) where: Base-Base interactions energy: -261.080 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.280 local terms energy: -125.557791 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -370.678333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.678333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.306948 (E_RNA) where: Base-Base interactions energy: -249.951 where: short stacking energy: -104.492 Base-Backbone interact. energy: -0.228 local terms energy: -121.127840 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -378.444551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.444551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.086675 (E_RNA) where: Base-Base interactions energy: -265.626 where: short stacking energy: -109.763 Base-Backbone interact. energy: -0.036 local terms energy: -113.424672 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -35.501 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: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -335.977314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.977314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.220557 (E_RNA) where: Base-Base interactions energy: -221.426 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.150 local terms energy: -114.644232 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -472.319416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.319416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.563372 (E_RNA) where: Base-Base interactions energy: -316.243 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.006 local terms energy: -156.314189 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -455.210769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.210769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.765792 (E_RNA) where: Base-Base interactions energy: -306.532 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.201 local terms energy: -149.032466 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -473.686841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.686841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.726480 (E_RNA) where: Base-Base interactions energy: -330.851 where: short stacking energy: -143.679 Base-Backbone interact. energy: -1.314 local terms energy: -141.561647 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -437.062841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.062841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.156069 (E_RNA) where: Base-Base interactions energy: -306.002 where: short stacking energy: -129.175 Base-Backbone interact. energy: -0.110 local terms energy: -131.044612 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -450.460943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.460943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.906568 (E_RNA) where: Base-Base interactions energy: -309.525 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.381 local terms energy: -141.000598 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -38.776 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -420.762636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.762636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.333790 (E_RNA) where: Base-Base interactions energy: -284.645 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.066 local terms energy: -138.623306 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -38.317 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -392.294560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.294560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.671151 (E_RNA) where: Base-Base interactions energy: -260.161 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.872 local terms energy: -132.637541 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -35.126 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: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -369.156951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.156951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.588770 (E_RNA) where: Base-Base interactions energy: -243.445 where: short stacking energy: -112.473 Base-Backbone interact. energy: 0.309 local terms energy: -127.452582 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -405.063177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.063177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.580097 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -125.963 Base-Backbone interact. energy: 0.835 local terms energy: -134.668968 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -364.103353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.103353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.206160 (E_RNA) where: Base-Base interactions energy: -249.116 where: short stacking energy: -115.407 Base-Backbone interact. energy: -1.414 local terms energy: -115.676297 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -472.186424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.186424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.440908 (E_RNA) where: Base-Base interactions energy: -322.007 where: short stacking energy: -160.225 Base-Backbone interact. energy: 1.294 local terms energy: -151.727792 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -459.869528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.869528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.938591 (E_RNA) where: Base-Base interactions energy: -308.525 where: short stacking energy: -137.453 Base-Backbone interact. energy: 0.514 local terms energy: -151.927216 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -489.471065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.471065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.553511 (E_RNA) where: Base-Base interactions energy: -337.036 where: short stacking energy: -147.637 Base-Backbone interact. energy: 0.156 local terms energy: -152.673317 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -450.717754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.717754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.856412 (E_RNA) where: Base-Base interactions energy: -310.412 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.089 local terms energy: -140.354845 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -43.928 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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -440.766171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.766171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.842158 (E_RNA) where: Base-Base interactions energy: -301.355 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.046 local terms energy: -141.441153 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -41.500 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: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -429.001545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.001545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.320088 (E_RNA) where: Base-Base interactions energy: -291.559 where: short stacking energy: -130.314 Base-Backbone interact. energy: -0.100 local terms energy: -138.660464 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -41.302 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -386.593096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.593096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.090127 (E_RNA) where: Base-Base interactions energy: -266.614 where: short stacking energy: -129.559 Base-Backbone interact. energy: -0.028 local terms energy: -123.447395 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -371.926343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.926343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.060836 (E_RNA) where: Base-Base interactions energy: -243.124 where: short stacking energy: -114.251 Base-Backbone interact. energy: -1.060 local terms energy: -127.877178 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -356.014650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.014650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.466368 (E_RNA) where: Base-Base interactions energy: -236.287 where: short stacking energy: -107.096 Base-Backbone interact. energy: -0.889 local terms energy: -119.290164 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -29.167 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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -341.998135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.998135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.059640 (E_RNA) where: Base-Base interactions energy: -227.746 where: short stacking energy: -107.989 Base-Backbone interact. energy: -0.379 local terms energy: -113.934110 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -26.408 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: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -468.408686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.408686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.571272 (E_RNA) where: Base-Base interactions energy: -318.701 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.282 local terms energy: -149.589144 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -460.584212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.584212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.667475 (E_RNA) where: Base-Base interactions energy: -303.420 where: short stacking energy: -144.152 Base-Backbone interact. energy: -0.085 local terms energy: -157.162489 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -456.477249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.477249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.628897 (E_RNA) where: Base-Base interactions energy: -308.459 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.321 local terms energy: -147.849016 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -45.703 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: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -451.999125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.999125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.313047 (E_RNA) where: Base-Base interactions energy: -322.455 where: short stacking energy: -139.522 Base-Backbone interact. energy: -0.023 local terms energy: -129.834728 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -40.361 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -412.332957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.641737 (E_RNA) where: Base-Base interactions energy: -291.102 where: short stacking energy: -128.342 Base-Backbone interact. energy: -0.392 local terms energy: -123.147640 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -43.112 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: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -432.734480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.734480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.751351 (E_RNA) where: Base-Base interactions energy: -284.756 where: short stacking energy: -137.618 Base-Backbone interact. energy: -0.652 local terms energy: -147.344109 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -366.521626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.521626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.735615 (E_RNA) where: Base-Base interactions energy: -239.002 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.010 local terms energy: -127.723812 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -34.107 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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -374.914283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.914283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.139225 (E_RNA) where: Base-Base interactions energy: -248.773 where: short stacking energy: -113.721 Base-Backbone interact. energy: -0.201 local terms energy: -126.165876 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -372.203679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.203679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.321982 (E_RNA) where: Base-Base interactions energy: -257.998 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.351 local terms energy: -113.973041 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -30.302 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: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -337.055673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.055673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.427420 (E_RNA) where: Base-Base interactions energy: -229.289 where: short stacking energy: -107.464 Base-Backbone interact. energy: -0.059 local terms energy: -108.078824 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -29.268 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: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -471.169461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.169461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.307897 (E_RNA) where: Base-Base interactions energy: -316.155 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.509 local terms energy: -154.643545 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -45.426 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: 193 Temperature: 0.950000 Total energy: -466.265575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.265575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.706077 (E_RNA) where: Base-Base interactions energy: -313.572 where: short stacking energy: -140.377 Base-Backbone interact. energy: -0.220 local terms energy: -152.914396 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -41.946 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -447.319750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.319750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.382947 (E_RNA) where: Base-Base interactions energy: -308.238 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.295 local terms energy: -138.850113 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -41.081 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: 193 Temperature: 1.050000 Total energy: -461.187955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.187955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.392097 (E_RNA) where: Base-Base interactions energy: -317.260 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.691 local terms energy: -143.441222 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -430.696539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.696539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.191190 (E_RNA) where: Base-Base interactions energy: -303.805 where: short stacking energy: -121.768 Base-Backbone interact. energy: 0.023 local terms energy: -128.409995 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -33.815 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: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -428.057532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.057532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.687370 (E_RNA) where: Base-Base interactions energy: -276.256 where: short stacking energy: -131.245 Base-Backbone interact. energy: -0.063 local terms energy: -152.368661 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -40.371 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: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -396.210013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.210013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.689348 (E_RNA) where: Base-Base interactions energy: -260.680 where: short stacking energy: -127.202 Base-Backbone interact. energy: -0.315 local terms energy: -135.694532 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -379.537241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.537241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.846845 (E_RNA) where: Base-Base interactions energy: -253.590 where: short stacking energy: -124.401 Base-Backbone interact. energy: -0.944 local terms energy: -125.313516 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -32.953 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -385.572102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.572102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.245983 (E_RNA) where: Base-Base interactions energy: -268.855 where: short stacking energy: -112.946 Base-Backbone interact. energy: -1.473 local terms energy: -115.918127 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -34.969 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: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -349.183749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.183749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.237811 (E_RNA) where: Base-Base interactions energy: -235.139 where: short stacking energy: -100.241 Base-Backbone interact. energy: -0.020 local terms energy: -114.078851 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -471.638955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.638955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.753708 (E_RNA) where: Base-Base interactions energy: -329.679 where: short stacking energy: -149.117 Base-Backbone interact. energy: -1.028 local terms energy: -141.046953 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -467.827251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.827251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.879835 (E_RNA) where: Base-Base interactions energy: -317.554 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.019 local terms energy: -150.306807 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -469.159155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.159155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.254001 (E_RNA) where: Base-Base interactions energy: -321.224 where: short stacking energy: -139.946 Base-Backbone interact. energy: -0.247 local terms energy: -147.782771 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -455.038147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.038147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.583919 (E_RNA) where: Base-Base interactions energy: -302.150 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.304 local terms energy: -154.130599 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -44.829 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: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -434.910344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.910344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.981338 (E_RNA) where: Base-Base interactions energy: -296.596 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.887 local terms energy: -137.498562 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -412.524792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.524792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.147037 (E_RNA) where: Base-Base interactions energy: -282.786 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.356 local terms energy: -130.005190 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -383.056669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.678999 (E_RNA) where: Base-Base interactions energy: -269.231 where: short stacking energy: -118.855 Base-Backbone interact. energy: -0.370 local terms energy: -115.077582 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -371.133941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.133941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.718406 (E_RNA) where: Base-Base interactions energy: -250.955 where: short stacking energy: -123.110 Base-Backbone interact. energy: -0.730 local terms energy: -120.033538 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -34.075 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -395.642912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.642912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.173453 (E_RNA) where: Base-Base interactions energy: -289.494 where: short stacking energy: -118.888 Base-Backbone interact. energy: -0.192 local terms energy: -106.487697 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -36.060 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: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -358.839504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.839504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.345152 (E_RNA) where: Base-Base interactions energy: -238.700 where: short stacking energy: -107.945 Base-Backbone interact. energy: -0.452 local terms energy: -120.193290 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -25.502 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: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -469.900387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.900387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.988641 (E_RNA) where: Base-Base interactions energy: -324.344 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.367 local terms energy: -145.276979 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.988 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -454.709592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.709592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.039927 (E_RNA) where: Base-Base interactions energy: -318.642 where: short stacking energy: -140.906 Base-Backbone interact. energy: -0.006 local terms energy: -137.391507 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -40.667 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -467.400488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.400488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.686539 (E_RNA) where: Base-Base interactions energy: -317.882 where: short stacking energy: -136.037 Base-Backbone interact. energy: 0.623 local terms energy: -150.427032 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -457.161592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.161592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.786784 (E_RNA) where: Base-Base interactions energy: -305.163 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.014 local terms energy: -152.609645 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -45.332 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: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -437.720926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.720926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.643790 (E_RNA) where: Base-Base interactions energy: -304.176 where: short stacking energy: -142.350 Base-Backbone interact. energy: -0.009 local terms energy: -134.459273 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -42.303 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: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -386.536443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.536443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.648654 (E_RNA) where: Base-Base interactions energy: -270.746 where: short stacking energy: -116.309 Base-Backbone interact. energy: -1.923 local terms energy: -114.980324 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -407.724018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.724018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.000128 (E_RNA) where: Base-Base interactions energy: -269.586 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.735 local terms energy: -137.679148 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -37.676 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: 195 Temperature: 1.250000 Total energy: -380.445473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.445473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.814600 (E_RNA) where: Base-Base interactions energy: -259.057 where: short stacking energy: -125.099 Base-Backbone interact. energy: -0.060 local terms energy: -121.697385 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -38.584 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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -376.608456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.608456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.536067 (E_RNA) where: Base-Base interactions energy: -261.982 where: short stacking energy: -119.092 Base-Backbone interact. energy: -0.326 local terms energy: -115.227636 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -332.887026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.887026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.055181 (E_RNA) where: Base-Base interactions energy: -227.373 where: short stacking energy: -102.238 Base-Backbone interact. energy: 1.342 local terms energy: -107.024243 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -25.415 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: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -470.943168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.943168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.117709 (E_RNA) where: Base-Base interactions energy: -319.459 where: short stacking energy: -141.617 Base-Backbone interact. energy: -0.772 local terms energy: -150.886804 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -46.102 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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -450.880693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.880693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.922963 (E_RNA) where: Base-Base interactions energy: -302.341 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.722 local terms energy: -147.859389 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -454.119150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.119150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.169230 (E_RNA) where: Base-Base interactions energy: -310.788 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.323 local terms energy: -143.058374 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -37.391 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: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -446.700707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.700707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.759530 (E_RNA) where: Base-Base interactions energy: -298.145 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.138 local terms energy: -148.476728 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -439.391884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.391884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.842981 (E_RNA) where: Base-Base interactions energy: -303.821 where: short stacking energy: -131.655 Base-Backbone interact. energy: -0.090 local terms energy: -135.932075 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -380.168779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.168779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.107344 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.338 local terms energy: -125.346427 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -34.832 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -428.290358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.290358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.684885 (E_RNA) where: Base-Base interactions energy: -297.241 where: short stacking energy: -124.796 Base-Backbone interact. energy: -0.717 local terms energy: -131.726564 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -36.809 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -357.449421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.449421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.892350 (E_RNA) where: Base-Base interactions energy: -237.681 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.760 local terms energy: -119.451362 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -353.666084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.666084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.743616 (E_RNA) where: Base-Base interactions energy: -233.370 where: short stacking energy: -98.669 Base-Backbone interact. energy: 1.635 local terms energy: -122.008882 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -322.507967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.507967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.188534 (E_RNA) where: Base-Base interactions energy: -222.118 where: short stacking energy: -94.906 Base-Backbone interact. energy: -0.147 local terms energy: -101.923497 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -464.977796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.977796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.995131 (E_RNA) where: Base-Base interactions energy: -312.497 where: short stacking energy: -127.330 Base-Backbone interact. energy: -0.328 local terms energy: -152.170211 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -475.646111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.646111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.670086 (E_RNA) where: Base-Base interactions energy: -321.247 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.003 local terms energy: -154.419328 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -458.648551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.648551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891785 (E_RNA) where: Base-Base interactions energy: -306.663 where: short stacking energy: -148.370 Base-Backbone interact. energy: -0.518 local terms energy: -151.711103 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -445.949398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.949398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.171579 (E_RNA) where: Base-Base interactions energy: -297.111 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.742 local terms energy: -148.318938 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -449.243734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.243734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.609858 (E_RNA) where: Base-Base interactions energy: -306.249 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.904 local terms energy: -143.457255 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -42.895 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: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -448.667808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.667808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.835960 (E_RNA) where: Base-Base interactions energy: -308.649 where: short stacking energy: -128.845 Base-Backbone interact. energy: -0.145 local terms energy: -140.042207 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -376.683252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.683252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.684133 (E_RNA) where: Base-Base interactions energy: -262.834 where: short stacking energy: -107.680 Base-Backbone interact. energy: -0.299 local terms energy: -113.551376 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -376.750376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.750376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.465204 (E_RNA) where: Base-Base interactions energy: -258.508 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.676 local terms energy: -118.281912 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -356.975120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.975120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.059022 (E_RNA) where: Base-Base interactions energy: -241.841 where: short stacking energy: -113.451 Base-Backbone interact. energy: 0.276 local terms energy: -115.493824 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -32.644 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: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -326.579323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.579323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.168353 (E_RNA) where: Base-Base interactions energy: -228.336 where: short stacking energy: -97.105 Base-Backbone interact. energy: -0.376 local terms energy: -98.456955 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -25.967 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -460.925768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.925768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.090095 (E_RNA) where: Base-Base interactions energy: -320.072 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.002 local terms energy: -141.016490 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -46.957 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -458.266779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.266779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.308812 (E_RNA) where: Base-Base interactions energy: -308.512 where: short stacking energy: -139.331 Base-Backbone interact. energy: -1.326 local terms energy: -148.471005 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -451.469599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.469599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.541880 (E_RNA) where: Base-Base interactions energy: -314.684 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.866 local terms energy: -135.992140 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -436.737355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.737355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.760781 (E_RNA) where: Base-Base interactions energy: -297.632 where: short stacking energy: -134.520 Base-Backbone interact. energy: -0.579 local terms energy: -140.549784 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -439.246879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.246879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.443092 (E_RNA) where: Base-Base interactions energy: -306.854 where: short stacking energy: -132.563 Base-Backbone interact. energy: -0.419 local terms energy: -132.170429 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -37.729 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -438.315729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.315729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.574739 (E_RNA) where: Base-Base interactions energy: -301.013 where: short stacking energy: -134.299 Base-Backbone interact. energy: -0.051 local terms energy: -137.510631 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -43.192 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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -379.845069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.845069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.092324 (E_RNA) where: Base-Base interactions energy: -261.287 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.098 local terms energy: -118.707188 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -374.101007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.101007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.761811 (E_RNA) where: Base-Base interactions energy: -244.629 where: short stacking energy: -118.123 Base-Backbone interact. energy: -0.532 local terms energy: -129.600820 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -32.908 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: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -384.047644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.047644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.416078 (E_RNA) where: Base-Base interactions energy: -257.907 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.074 local terms energy: -126.434835 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -339.563027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.563027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.985106 (E_RNA) where: Base-Base interactions energy: -224.048 where: short stacking energy: -110.167 Base-Backbone interact. energy: -0.704 local terms energy: -115.232902 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -465.547770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.547770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.626359 (E_RNA) where: Base-Base interactions energy: -322.615 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.165 local terms energy: -142.846091 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -44.780 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -460.977075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.977075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.323410 (E_RNA) where: Base-Base interactions energy: -302.178 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.293 local terms energy: -158.852348 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -451.857274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.085245 (E_RNA) where: Base-Base interactions energy: -307.503 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.110 local terms energy: -144.472493 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -38.929 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -435.543236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.543236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.563551 (E_RNA) where: Base-Base interactions energy: -300.850 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.003 local terms energy: -134.710139 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -444.072995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.072995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.244242 (E_RNA) where: Base-Base interactions energy: -310.367 where: short stacking energy: -129.824 Base-Backbone interact. energy: -0.081 local terms energy: -133.795588 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -415.699324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.699324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.979293 (E_RNA) where: Base-Base interactions energy: -285.446 where: short stacking energy: -133.961 Base-Backbone interact. energy: -0.639 local terms energy: -129.894106 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -410.036323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.036323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.650123 (E_RNA) where: Base-Base interactions energy: -274.168 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.046 local terms energy: -138.436933 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -370.775830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.775830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.406680 (E_RNA) where: Base-Base interactions energy: -252.307 where: short stacking energy: -115.125 Base-Backbone interact. energy: -0.112 local terms energy: -121.988228 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -359.602305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.602305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.874696 (E_RNA) where: Base-Base interactions energy: -242.795 where: short stacking energy: -102.095 Base-Backbone interact. energy: -0.472 local terms energy: -116.608622 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -30.170 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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -354.154684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.154684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.581870 (E_RNA) where: Base-Base interactions energy: -242.637 where: short stacking energy: -107.726 Base-Backbone interact. energy: -0.196 local terms energy: -111.748686 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -29.781 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: 200 Temperature: 0.900000 Total energy: -472.697146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.697146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.859505 (E_RNA) where: Base-Base interactions energy: -318.470 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.009 local terms energy: -154.380766 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -457.661030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.661030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.339610 (E_RNA) where: Base-Base interactions energy: -313.032 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.458 local terms energy: -144.848899 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -454.032115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.032115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.124839 (E_RNA) where: Base-Base interactions energy: -304.767 where: short stacking energy: -138.421 Base-Backbone interact. energy: -0.253 local terms energy: -149.104377 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -42.185 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -449.666331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.666331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.371365 (E_RNA) where: Base-Base interactions energy: -313.662 where: short stacking energy: -145.919 Base-Backbone interact. energy: 1.909 local terms energy: -138.618216 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -45.361 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: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -437.790946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.790946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.874348 (E_RNA) where: Base-Base interactions energy: -303.174 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.151 local terms energy: -134.548619 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -431.115554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.115554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.392930 (E_RNA) where: Base-Base interactions energy: -285.611 where: short stacking energy: -131.678 Base-Backbone interact. energy: -0.736 local terms energy: -145.046385 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -406.403861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.701334 (E_RNA) where: Base-Base interactions energy: -272.235 where: short stacking energy: -119.730 Base-Backbone interact. energy: -0.009 local terms energy: -134.457227 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -36.570 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: 200 Temperature: 1.250000 Total energy: -375.842228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.842228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.407552 (E_RNA) where: Base-Base interactions energy: -253.198 where: short stacking energy: -127.209 Base-Backbone interact. energy: -0.036 local terms energy: -123.173816 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -34.863 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: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -363.691290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.691290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.022440 (E_RNA) where: Base-Base interactions energy: -235.979 where: short stacking energy: -110.067 Base-Backbone interact. energy: -0.103 local terms energy: -127.939741 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -347.095483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.095483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.515345 (E_RNA) where: Base-Base interactions energy: -239.396 where: short stacking energy: -108.497 Base-Backbone interact. energy: -0.619 local terms energy: -107.500889 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -473.612964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.612964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.335599 (E_RNA) where: Base-Base interactions energy: -316.710 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.097 local terms energy: -157.527855 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -465.678635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.678635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.796943 (E_RNA) where: Base-Base interactions energy: -317.401 where: short stacking energy: -135.731 Base-Backbone interact. energy: -1.073 local terms energy: -147.322859 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.810 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -448.499707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.499707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.594843 (E_RNA) where: Base-Base interactions energy: -310.480 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.011 local terms energy: -138.103769 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -448.437203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.437203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.718025 (E_RNA) where: Base-Base interactions energy: -307.666 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.003 local terms energy: -141.049034 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -445.386075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.386075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.655434 (E_RNA) where: Base-Base interactions energy: -311.113 where: short stacking energy: -129.872 Base-Backbone interact. energy: -0.455 local terms energy: -134.086849 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -38.005 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: 201 Temperature: 1.150000 Total energy: -425.995362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.995362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.406406 (E_RNA) where: Base-Base interactions energy: -291.380 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.487 local terms energy: -134.539276 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -43.874 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: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -413.653102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.653102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.789867 (E_RNA) where: Base-Base interactions energy: -285.337 where: short stacking energy: -127.370 Base-Backbone interact. energy: -0.113 local terms energy: -128.339948 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -354.726673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.726673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.901230 (E_RNA) where: Base-Base interactions energy: -232.152 where: short stacking energy: -100.469 Base-Backbone interact. energy: -0.728 local terms energy: -122.021237 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -377.623963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.623963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.206281 (E_RNA) where: Base-Base interactions energy: -247.863 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.338 local terms energy: -130.004869 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -32.861 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: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -338.742334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.742334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.478457 (E_RNA) where: Base-Base interactions energy: -227.580 where: short stacking energy: -101.188 Base-Backbone interact. energy: -0.444 local terms energy: -113.454750 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -474.292110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.292110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.317025 (E_RNA) where: Base-Base interactions energy: -324.932 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.120 local terms energy: -149.265576 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -42.058 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -463.367585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.367585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.440971 (E_RNA) where: Base-Base interactions energy: -313.862 where: short stacking energy: -146.681 Base-Backbone interact. energy: 0.886 local terms energy: -150.464754 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -450.333819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.333819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.438418 (E_RNA) where: Base-Base interactions energy: -306.204 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.301 local terms energy: -143.933329 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -41.584 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: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -448.616354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.616354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.093728 (E_RNA) where: Base-Base interactions energy: -304.409 where: short stacking energy: -142.365 Base-Backbone interact. energy: -0.593 local terms energy: -145.091597 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -430.903947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.903947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.915477 (E_RNA) where: Base-Base interactions energy: -295.716 where: short stacking energy: -122.635 Base-Backbone interact. energy: -0.491 local terms energy: -134.708149 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -37.669 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: 202 Temperature: 1.150000 Total energy: -418.642089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.642089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.076311 (E_RNA) where: Base-Base interactions energy: -285.831 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.628 local terms energy: -132.616728 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -384.025072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.025072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.093721 (E_RNA) where: Base-Base interactions energy: -270.652 where: short stacking energy: -120.824 Base-Backbone interact. energy: -0.485 local terms energy: -112.956620 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -409.375809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.375809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.517232 (E_RNA) where: Base-Base interactions energy: -279.089 where: short stacking energy: -132.541 Base-Backbone interact. energy: 0.403 local terms energy: -131.831491 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -374.403232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.403232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.024959 (E_RNA) where: Base-Base interactions energy: -260.660 where: short stacking energy: -107.405 Base-Backbone interact. energy: -0.451 local terms energy: -115.913732 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -381.203742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.203742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.021285 (E_RNA) where: Base-Base interactions energy: -274.216 where: short stacking energy: -124.141 Base-Backbone interact. energy: 0.133 local terms energy: -108.937949 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -466.640161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.640161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.805001 (E_RNA) where: Base-Base interactions energy: -314.725 where: short stacking energy: -139.165 Base-Backbone interact. energy: -1.396 local terms energy: -150.683312 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -460.795595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.795595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.952923 (E_RNA) where: Base-Base interactions energy: -317.326 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.296 local terms energy: -143.330996 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -45.412 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -449.292060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.292060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.655678 (E_RNA) where: Base-Base interactions energy: -304.113 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.042 local terms energy: -146.500743 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -429.523012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.523012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.189564 (E_RNA) where: Base-Base interactions energy: -300.667 where: short stacking energy: -124.532 Base-Backbone interact. energy: -0.132 local terms energy: -129.390220 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -39.329 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: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -436.777506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.777506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.145542 (E_RNA) where: Base-Base interactions energy: -294.513 where: short stacking energy: -132.918 Base-Backbone interact. energy: -0.160 local terms energy: -144.472006 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -418.278944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.278944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.181332 (E_RNA) where: Base-Base interactions energy: -278.016 where: short stacking energy: -122.626 Base-Backbone interact. energy: -0.087 local terms energy: -141.078543 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -406.182083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.182083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.384526 (E_RNA) where: Base-Base interactions energy: -270.606 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.012 local terms energy: -135.765795 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -394.842953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.842953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.774134 (E_RNA) where: Base-Base interactions energy: -274.224 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.123 local terms energy: -122.427713 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -392.216563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.216563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.343355 (E_RNA) where: Base-Base interactions energy: -272.358 where: short stacking energy: -119.431 Base-Backbone interact. energy: -0.171 local terms energy: -119.814428 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -36.527 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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -382.835486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.835486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.087590 (E_RNA) where: Base-Base interactions energy: -264.624 where: short stacking energy: -104.631 Base-Backbone interact. energy: -0.098 local terms energy: -118.365245 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -35.836 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -466.636027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.636027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.827900 (E_RNA) where: Base-Base interactions energy: -319.598 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.221 local terms energy: -147.009033 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -463.017622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.017622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.074261 (E_RNA) where: Base-Base interactions energy: -317.211 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.022 local terms energy: -145.841292 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -45.448 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: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -436.842387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.842387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.089406 (E_RNA) where: Base-Base interactions energy: -304.364 where: short stacking energy: -136.479 Base-Backbone interact. energy: -0.287 local terms energy: -132.438653 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -449.672890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.672890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.670133 (E_RNA) where: Base-Base interactions energy: -310.322 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.663 local terms energy: -140.685668 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -45.552 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -426.043408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.043408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.128776 (E_RNA) where: Base-Base interactions energy: -291.258 where: short stacking energy: -127.607 Base-Backbone interact. energy: 0.659 local terms energy: -135.529592 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -412.523430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.523430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.988536 (E_RNA) where: Base-Base interactions energy: -280.938 where: short stacking energy: -122.293 Base-Backbone interact. energy: -0.092 local terms energy: -131.958677 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -35.614 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -423.260366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.260366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.476338 (E_RNA) where: Base-Base interactions energy: -292.140 where: short stacking energy: -137.404 Base-Backbone interact. energy: -0.160 local terms energy: -131.176658 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -371.989972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.989972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.876323 (E_RNA) where: Base-Base interactions energy: -241.209 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.103 local terms energy: -133.564169 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -363.772096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.772096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.413459 (E_RNA) where: Base-Base interactions energy: -232.870 where: short stacking energy: -104.293 Base-Backbone interact. energy: -0.097 local terms energy: -131.446683 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -356.640826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.640826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.621571 (E_RNA) where: Base-Base interactions energy: -239.253 where: short stacking energy: -106.425 Base-Backbone interact. energy: -0.140 local terms energy: -118.228757 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -29.036 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: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -464.679019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.679019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.835651 (E_RNA) where: Base-Base interactions energy: -325.367 where: short stacking energy: -132.809 Base-Backbone interact. energy: -0.060 local terms energy: -139.408841 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -457.829519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.829519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.155753 (E_RNA) where: Base-Base interactions energy: -314.195 where: short stacking energy: -135.008 Base-Backbone interact. energy: -0.331 local terms energy: -143.629285 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -461.304315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.304315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.599406 (E_RNA) where: Base-Base interactions energy: -313.365 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.002 local terms energy: -148.232164 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -43.332 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -448.513077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.513077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.693396 (E_RNA) where: Base-Base interactions energy: -303.196 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.000 local terms energy: -145.497096 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -46.663 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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -420.805117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.805117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.990148 (E_RNA) where: Base-Base interactions energy: -288.998 where: short stacking energy: -133.059 Base-Backbone interact. energy: -0.492 local terms energy: -131.499933 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -409.230173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.230173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.567093 (E_RNA) where: Base-Base interactions energy: -285.678 where: short stacking energy: -131.259 Base-Backbone interact. energy: -0.268 local terms energy: -125.621031 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -40.742 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: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -412.577865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.577865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.107653 (E_RNA) where: Base-Base interactions energy: -282.522 where: short stacking energy: -132.012 Base-Backbone interact. energy: 1.572 local terms energy: -132.157044 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -40.093 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -365.318313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.318313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.375647 (E_RNA) where: Base-Base interactions energy: -251.245 where: short stacking energy: -114.567 Base-Backbone interact. energy: -0.089 local terms energy: -114.041673 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -345.287043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.287043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.660370 (E_RNA) where: Base-Base interactions energy: -230.662 where: short stacking energy: -105.108 Base-Backbone interact. energy: 1.574 local terms energy: -116.571714 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -349.210034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.210034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.680581 (E_RNA) where: Base-Base interactions energy: -227.390 where: short stacking energy: -113.914 Base-Backbone interact. energy: -0.726 local terms energy: -121.565233 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -31.905 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: 206 Temperature: 0.900000 Total energy: -470.891298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.891298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.239818 (E_RNA) where: Base-Base interactions energy: -322.583 where: short stacking energy: -137.012 Base-Backbone interact. energy: 0.022 local terms energy: -148.678381 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -450.987295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.987295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.143350 (E_RNA) where: Base-Base interactions energy: -304.414 where: short stacking energy: -131.573 Base-Backbone interact. energy: -1.241 local terms energy: -145.488254 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -35.924 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: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -456.763834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.763834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.805087 (E_RNA) where: Base-Base interactions energy: -307.428 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.219 local terms energy: -149.158306 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -440.898567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.898567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.066177 (E_RNA) where: Base-Base interactions energy: -302.656 where: short stacking energy: -140.149 Base-Backbone interact. energy: -0.170 local terms energy: -138.240331 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -40.828 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: 206 Temperature: 1.100000 Total energy: -420.508209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.508209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.976742 (E_RNA) where: Base-Base interactions energy: -293.409 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.147 local terms energy: -127.420580 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -43.270 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -406.931318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.931318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.368189 (E_RNA) where: Base-Base interactions energy: -276.327 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.345 local terms energy: -130.696169 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -36.802 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: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -360.656101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.656101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.849726 (E_RNA) where: Base-Base interactions energy: -237.001 where: short stacking energy: -116.486 Base-Backbone interact. energy: 1.517 local terms energy: -125.365635 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -29.439 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: 206 Temperature: 1.250000 Total energy: -383.846580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.846580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.425215 (E_RNA) where: Base-Base interactions energy: -262.719 where: short stacking energy: -116.391 Base-Backbone interact. energy: -0.043 local terms energy: -121.662688 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -34.927 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -379.541287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.541287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.424805 (E_RNA) where: Base-Base interactions energy: -255.941 where: short stacking energy: -122.407 Base-Backbone interact. energy: -0.062 local terms energy: -125.422244 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -337.821256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.821256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.566548 (E_RNA) where: Base-Base interactions energy: -238.943 where: short stacking energy: -110.982 Base-Backbone interact. energy: -0.070 local terms energy: -99.553593 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -28.035 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -473.649100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.649100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.748885 (E_RNA) where: Base-Base interactions energy: -321.405 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.152 local terms energy: -153.192434 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -460.773888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.773888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.150196 (E_RNA) where: Base-Base interactions energy: -318.124 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.486 local terms energy: -142.540101 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -35.159 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: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -453.577246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.577246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.732882 (E_RNA) where: Base-Base interactions energy: -311.776 where: short stacking energy: -148.231 Base-Backbone interact. energy: -0.259 local terms energy: -141.698387 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -42.062 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: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -435.667076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.667076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.893951 (E_RNA) where: Base-Base interactions energy: -297.429 where: short stacking energy: -131.401 Base-Backbone interact. energy: -0.016 local terms energy: -139.448645 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -42.489 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -435.739670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.739670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.901279 (E_RNA) where: Base-Base interactions energy: -295.273 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.037 local terms energy: -140.591434 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -418.520692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.520692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.904341 (E_RNA) where: Base-Base interactions energy: -280.566 where: short stacking energy: -131.128 Base-Backbone interact. energy: 0.568 local terms energy: -138.905782 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -46.064 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -382.342704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.342704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.591998 (E_RNA) where: Base-Base interactions energy: -249.994 where: short stacking energy: -117.970 Base-Backbone interact. energy: 1.588 local terms energy: -134.186763 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -368.805323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.805323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020735 (E_RNA) where: Base-Base interactions energy: -252.276 where: short stacking energy: -112.840 Base-Backbone interact. energy: -0.532 local terms energy: -116.212235 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -354.128300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.128300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.354697 (E_RNA) where: Base-Base interactions energy: -231.781 where: short stacking energy: -111.686 Base-Backbone interact. energy: -0.327 local terms energy: -122.246812 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -32.622 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: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -350.953555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.953555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.621006 (E_RNA) where: Base-Base interactions energy: -234.899 where: short stacking energy: -106.035 Base-Backbone interact. energy: -0.275 local terms energy: -116.446580 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -25.826 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: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -462.773556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.773556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.790183 (E_RNA) where: Base-Base interactions energy: -311.420 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.122 local terms energy: -153.248088 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -45.788 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -456.786485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.786485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.125704 (E_RNA) where: Base-Base interactions energy: -307.698 where: short stacking energy: -132.121 Base-Backbone interact. energy: -1.017 local terms energy: -148.410303 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -455.956975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.956975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.072315 (E_RNA) where: Base-Base interactions energy: -308.712 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.922 local terms energy: -146.438816 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -456.149050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.149050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.460830 (E_RNA) where: Base-Base interactions energy: -316.085 where: short stacking energy: -141.417 Base-Backbone interact. energy: 0.915 local terms energy: -141.290103 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -437.896661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.896661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.260128 (E_RNA) where: Base-Base interactions energy: -299.636 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.052 local terms energy: -139.572796 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -413.887706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.887706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.176682 (E_RNA) where: Base-Base interactions energy: -281.719 where: short stacking energy: -124.169 Base-Backbone interact. energy: -0.414 local terms energy: -132.043127 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -372.509897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.509897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.599722 (E_RNA) where: Base-Base interactions energy: -248.100 where: short stacking energy: -115.936 Base-Backbone interact. energy: 0.137 local terms energy: -124.636010 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -30.450 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: 208 Temperature: 1.250000 Total energy: -374.695116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.695116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.485374 (E_RNA) where: Base-Base interactions energy: -247.003 where: short stacking energy: -113.689 Base-Backbone interact. energy: -0.096 local terms energy: -128.386293 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -359.450138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.450138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.560865 (E_RNA) where: Base-Base interactions energy: -245.894 where: short stacking energy: -116.677 Base-Backbone interact. energy: -0.112 local terms energy: -113.555515 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -29.885 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: 208 Temperature: 1.350000 Total energy: -347.099614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.099614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.336769 (E_RNA) where: Base-Base interactions energy: -229.877 where: short stacking energy: -112.133 Base-Backbone interact. energy: -0.148 local terms energy: -117.311439 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -24.844 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: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -475.773101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.773101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.233661 (E_RNA) where: Base-Base interactions energy: -316.903 where: short stacking energy: -138.787 Base-Backbone interact. energy: 0.004 local terms energy: -160.334587 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -461.297621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.297621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.569635 (E_RNA) where: Base-Base interactions energy: -318.093 where: short stacking energy: -138.913 Base-Backbone interact. energy: -0.183 local terms energy: -143.292936 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -438.954677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.954677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.028009 (E_RNA) where: Base-Base interactions energy: -306.455 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.301 local terms energy: -132.271447 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -450.851898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.851898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.086765 (E_RNA) where: Base-Base interactions energy: -311.955 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.046 local terms energy: -140.085736 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -432.546854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.546854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.843522 (E_RNA) where: Base-Base interactions energy: -305.132 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.010 local terms energy: -128.701537 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -431.839506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.839506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.923000 (E_RNA) where: Base-Base interactions energy: -291.815 where: short stacking energy: -129.781 Base-Backbone interact. energy: -0.570 local terms energy: -140.538180 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -380.414568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.414568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.872917 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.076 local terms energy: -128.326236 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -406.393759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.393759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.566547 (E_RNA) where: Base-Base interactions energy: -266.970 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.099 local terms energy: -139.497547 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -36.032 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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -376.481090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.481090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.005106 (E_RNA) where: Base-Base interactions energy: -246.223 where: short stacking energy: -119.183 Base-Backbone interact. energy: 0.711 local terms energy: -131.492367 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -349.722120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.722120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.366166 (E_RNA) where: Base-Base interactions energy: -238.425 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.389 local terms energy: -112.551966 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -32.772 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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -467.708317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.708317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.311424 (E_RNA) where: Base-Base interactions energy: -322.295 where: short stacking energy: -143.350 Base-Backbone interact. energy: 1.787 local terms energy: -148.803413 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -42.523 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -460.691169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.691169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.783359 (E_RNA) where: Base-Base interactions energy: -318.452 where: short stacking energy: -132.457 Base-Backbone interact. energy: -0.255 local terms energy: -142.076165 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -460.726834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.726834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.538083 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.314 local terms energy: -148.014196 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -417.650913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.650913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.770155 (E_RNA) where: Base-Base interactions energy: -275.176 where: short stacking energy: -130.555 Base-Backbone interact. energy: -0.048 local terms energy: -143.546123 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -431.218786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.218786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.534205 (E_RNA) where: Base-Base interactions energy: -281.248 where: short stacking energy: -134.017 Base-Backbone interact. energy: -0.610 local terms energy: -149.675960 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -43.292 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -415.378070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.378070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.611185 (E_RNA) where: Base-Base interactions energy: -281.192 where: short stacking energy: -132.729 Base-Backbone interact. energy: -0.032 local terms energy: -134.387106 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -43.888 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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -381.883104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.883104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.053338 (E_RNA) where: Base-Base interactions energy: -264.901 where: short stacking energy: -126.155 Base-Backbone interact. energy: -0.122 local terms energy: -117.029902 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -376.855850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.855850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.332991 (E_RNA) where: Base-Base interactions energy: -254.224 where: short stacking energy: -128.300 Base-Backbone interact. energy: -0.151 local terms energy: -122.958497 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -37.026 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: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -366.816507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.816507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.607882 (E_RNA) where: Base-Base interactions energy: -253.398 where: short stacking energy: -108.107 Base-Backbone interact. energy: 0.968 local terms energy: -115.177564 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -333.560460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.560460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.934108 (E_RNA) where: Base-Base interactions energy: -229.891 where: short stacking energy: -113.338 Base-Backbone interact. energy: -0.096 local terms energy: -104.946952 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -468.507033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.507033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.799330 (E_RNA) where: Base-Base interactions energy: -321.668 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.443 local terms energy: -147.687951 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -456.368909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.368909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.506658 (E_RNA) where: Base-Base interactions energy: -313.708 where: short stacking energy: -140.054 Base-Backbone interact. energy: 0.972 local terms energy: -144.770529 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -456.957155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.957155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.085859 (E_RNA) where: Base-Base interactions energy: -305.973 where: short stacking energy: -131.105 Base-Backbone interact. energy: -1.168 local terms energy: -149.944653 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -441.901419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.901419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.080665 (E_RNA) where: Base-Base interactions energy: -310.812 where: short stacking energy: -147.177 Base-Backbone interact. energy: 0.200 local terms energy: -131.468407 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -41.884 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -431.421259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.421259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.834086 (E_RNA) where: Base-Base interactions energy: -305.747 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.097 local terms energy: -126.990356 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 1.413 (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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -416.253449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.253449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.484940 (E_RNA) where: Base-Base interactions energy: -287.091 where: short stacking energy: -138.838 Base-Backbone interact. energy: -1.186 local terms energy: -128.207873 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -376.262190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.262190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.611343 (E_RNA) where: Base-Base interactions energy: -249.320 where: short stacking energy: -112.613 Base-Backbone interact. energy: -0.501 local terms energy: -127.790235 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -382.767235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.767235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.375924 (E_RNA) where: Base-Base interactions energy: -256.938 where: short stacking energy: -124.009 Base-Backbone interact. energy: -0.056 local terms energy: -127.381680 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -362.315341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.315341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.431913 (E_RNA) where: Base-Base interactions energy: -230.013 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.101 local terms energy: -132.318066 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -39.130 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: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -346.194684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.194684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.580209 (E_RNA) where: Base-Base interactions energy: -227.918 where: short stacking energy: -102.655 Base-Backbone interact. energy: -0.765 local terms energy: -117.897539 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -474.210022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.210022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808582 (E_RNA) where: Base-Base interactions energy: -326.579 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.315 local terms energy: -148.914121 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -461.553110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.553110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.755222 (E_RNA) where: Base-Base interactions energy: -313.290 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.004 local terms energy: -149.460882 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -43.474 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: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -455.313808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.313808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.608251 (E_RNA) where: Base-Base interactions energy: -312.194 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.635 local terms energy: -142.779075 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -39.664 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -437.984513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.984513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.080937 (E_RNA) where: Base-Base interactions energy: -294.823 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.732 local terms energy: -142.525567 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -37.199 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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -438.967454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.967454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.192390 (E_RNA) where: Base-Base interactions energy: -306.294 where: short stacking energy: -134.887 Base-Backbone interact. energy: -0.054 local terms energy: -132.844653 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -39.329 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -422.216350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.216350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.614776 (E_RNA) where: Base-Base interactions energy: -285.374 where: short stacking energy: -134.923 Base-Backbone interact. energy: -0.435 local terms energy: -136.806282 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -44.199 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: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -369.302114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.302114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.581355 (E_RNA) where: Base-Base interactions energy: -246.412 where: short stacking energy: -111.339 Base-Backbone interact. energy: -0.040 local terms energy: -123.129225 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -31.907 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -394.426419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.426419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.772735 (E_RNA) where: Base-Base interactions energy: -277.187 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.025 local terms energy: -118.559754 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -35.416 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: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -365.059488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.059488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.264439 (E_RNA) where: Base-Base interactions energy: -251.942 where: short stacking energy: -112.819 Base-Backbone interact. energy: -1.009 local terms energy: -114.313426 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -350.464273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.464273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.775330 (E_RNA) where: Base-Base interactions energy: -239.967 where: short stacking energy: -115.937 Base-Backbone interact. energy: -0.172 local terms energy: -110.636924 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -474.101501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.101501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.285807 (E_RNA) where: Base-Base interactions energy: -322.496 where: short stacking energy: -146.941 Base-Backbone interact. energy: -0.204 local terms energy: -151.585158 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -45.531 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -465.708653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.708653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.535971 (E_RNA) where: Base-Base interactions energy: -327.137 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.002 local terms energy: -140.397176 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -45.453 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: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -445.336114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.336114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.821384 (E_RNA) where: Base-Base interactions energy: -302.724 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.379 local terms energy: -142.718299 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -39.236 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: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -451.030192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.030192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.367045 (E_RNA) where: Base-Base interactions energy: -299.711 where: short stacking energy: -130.971 Base-Backbone interact. energy: -0.332 local terms energy: -151.324210 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -42.319 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -430.164786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.164786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.386528 (E_RNA) where: Base-Base interactions energy: -289.192 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.654 local terms energy: -140.540451 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -41.851 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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -423.444474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.444474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.874236 (E_RNA) where: Base-Base interactions energy: -285.992 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.511 local terms energy: -137.370484 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.584 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: 213 Temperature: 1.200000 Total energy: -417.637496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.637496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.799305 (E_RNA) where: Base-Base interactions energy: -283.404 where: short stacking energy: -124.328 Base-Backbone interact. energy: -0.708 local terms energy: -133.687546 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -390.259245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.259245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.685764 (E_RNA) where: Base-Base interactions energy: -270.505 where: short stacking energy: -111.435 Base-Backbone interact. energy: -0.811 local terms energy: -119.370305 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -351.653157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.653157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.133712 (E_RNA) where: Base-Base interactions energy: -232.855 where: short stacking energy: -107.500 Base-Backbone interact. energy: -0.781 local terms energy: -118.497104 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -26.585 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: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -357.230632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.230632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.848431 (E_RNA) where: Base-Base interactions energy: -235.800 where: short stacking energy: -108.531 Base-Backbone interact. energy: -0.414 local terms energy: -121.634311 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -469.897037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.897037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.813563 (E_RNA) where: Base-Base interactions energy: -317.219 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.406 local terms energy: -153.188783 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -46.591 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: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -458.537668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.537668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.534838 (E_RNA) where: Base-Base interactions energy: -314.065 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.039 local terms energy: -145.431135 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -42.994 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: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -448.272871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.272871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.482779 (E_RNA) where: Base-Base interactions energy: -310.911 where: short stacking energy: -127.851 Base-Backbone interact. energy: 0.732 local terms energy: -138.304362 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -433.992242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.992242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.423042 (E_RNA) where: Base-Base interactions energy: -299.472 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.816 local terms energy: -134.134490 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -37.982 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -451.258610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.258610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.643040 (E_RNA) where: Base-Base interactions energy: -314.127 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.195 local terms energy: -137.321159 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -435.168049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.168049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.527308 (E_RNA) where: Base-Base interactions energy: -292.601 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.056 local terms energy: -142.869992 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -398.388968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.388968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.749791 (E_RNA) where: Base-Base interactions energy: -258.027 where: short stacking energy: -127.463 Base-Backbone interact. energy: 0.229 local terms energy: -140.951700 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -369.353426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.353426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.443749 (E_RNA) where: Base-Base interactions energy: -248.387 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.488 local terms energy: -120.568403 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -36.151 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: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -368.656662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.656662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.005884 (E_RNA) where: Base-Base interactions energy: -255.939 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.828 local terms energy: -112.238166 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -35.314 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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -304.587142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.587142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.167497 (E_RNA) where: Base-Base interactions energy: -205.421 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.163 local terms energy: -101.583733 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -471.477504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.477504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.702798 (E_RNA) where: Base-Base interactions energy: -319.217 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.705 local terms energy: -151.780704 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -467.131162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.131162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.136506 (E_RNA) where: Base-Base interactions energy: -305.534 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.978 local terms energy: -160.624416 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -44.283 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: 215 Temperature: 1.000000 Total energy: -454.705446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.705446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.848201 (E_RNA) where: Base-Base interactions energy: -308.801 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.245 local terms energy: -145.802246 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -448.727507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.727507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.844274 (E_RNA) where: Base-Base interactions energy: -309.992 where: short stacking energy: -131.818 Base-Backbone interact. energy: -0.158 local terms energy: -138.693882 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -424.191931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.191931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.512674 (E_RNA) where: Base-Base interactions energy: -293.466 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.274 local terms energy: -130.772341 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -37.817 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: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -394.280207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.280207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.831974 (E_RNA) where: Base-Base interactions energy: -267.954 where: short stacking energy: -116.697 Base-Backbone interact. energy: -0.439 local terms energy: -126.439342 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -414.588545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.588545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.696955 (E_RNA) where: Base-Base interactions energy: -281.495 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.840 local terms energy: -132.361308 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -356.028428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.028428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.207634 (E_RNA) where: Base-Base interactions energy: -237.890 where: short stacking energy: -104.023 Base-Backbone interact. energy: -0.304 local terms energy: -118.013571 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -368.574360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.574360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.103961 (E_RNA) where: Base-Base interactions energy: -233.636 where: short stacking energy: -111.650 Base-Backbone interact. energy: -0.139 local terms energy: -135.328786 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -31.062 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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -293.379783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.379783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.277186 (E_RNA) where: Base-Base interactions energy: -191.672 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.185 local terms energy: -106.420132 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -466.619112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.619112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.667903 (E_RNA) where: Base-Base interactions energy: -310.037 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.001 local terms energy: -156.630248 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -45.076 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: 216 Temperature: 0.950000 Total energy: -465.329184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.329184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.008751 (E_RNA) where: Base-Base interactions energy: -320.274 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.098 local terms energy: -145.636818 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -41.971 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: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -454.833577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.833577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.942117 (E_RNA) where: Base-Base interactions energy: -306.204 where: short stacking energy: -129.769 Base-Backbone interact. energy: -1.065 local terms energy: -147.673599 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -42.746 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -454.144946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.144946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.384668 (E_RNA) where: Base-Base interactions energy: -318.971 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.710 local terms energy: -134.703609 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -38.408 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: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -415.897183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.897183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.119614 (E_RNA) where: Base-Base interactions energy: -273.493 where: short stacking energy: -125.378 Base-Backbone interact. energy: 0.186 local terms energy: -142.813096 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -41.059 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -410.133475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.133475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.499385 (E_RNA) where: Base-Base interactions energy: -282.917 where: short stacking energy: -127.534 Base-Backbone interact. energy: -0.067 local terms energy: -127.515861 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -387.309143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.309143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.368747 (E_RNA) where: Base-Base interactions energy: -264.687 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.443 local terms energy: -122.238420 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -35.970 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: 216 Temperature: 1.250000 Total energy: -382.760858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.760858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.946982 (E_RNA) where: Base-Base interactions energy: -264.969 where: short stacking energy: -114.413 Base-Backbone interact. energy: -0.993 local terms energy: -116.984640 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -39.964 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -298.739081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.739081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.819455 (E_RNA) where: Base-Base interactions energy: -188.190 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.659 local terms energy: -115.970370 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -360.208321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.208321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.645289 (E_RNA) where: Base-Base interactions energy: -243.853 where: short stacking energy: -108.606 Base-Backbone interact. energy: -0.094 local terms energy: -116.698215 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -34.448 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: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -461.530227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.530227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.573727 (E_RNA) where: Base-Base interactions energy: -312.205 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.632 local terms energy: -148.736218 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -451.761493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.761493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.813830 (E_RNA) where: Base-Base interactions energy: -305.067 where: short stacking energy: -125.070 Base-Backbone interact. energy: -0.280 local terms energy: -146.466366 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -459.290017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.290017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.043196 (E_RNA) where: Base-Base interactions energy: -316.990 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.103 local terms energy: -142.949997 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -40.732 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: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -456.338737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.338737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.641924 (E_RNA) where: Base-Base interactions energy: -318.315 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.121 local terms energy: -138.206063 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -41.019 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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -433.985812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.985812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.207052 (E_RNA) where: Base-Base interactions energy: -306.074 where: short stacking energy: -127.299 Base-Backbone interact. energy: -0.266 local terms energy: -127.866245 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -35.964 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: 217 Temperature: 1.150000 Total energy: -400.164040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.164040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.684862 (E_RNA) where: Base-Base interactions energy: -265.476 where: short stacking energy: -133.830 Base-Backbone interact. energy: -0.350 local terms energy: -134.858800 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -40.798 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -419.745141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.745141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.493247 (E_RNA) where: Base-Base interactions energy: -290.806 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.222 local terms energy: -130.465713 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -381.966871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.966871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.573238 (E_RNA) where: Base-Base interactions energy: -265.195 where: short stacking energy: -120.318 Base-Backbone interact. energy: -1.758 local terms energy: -116.619625 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -33.703 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: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -299.971236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.971236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.676605 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -78.328 Base-Backbone interact. energy: -1.306 local terms energy: -106.249346 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -350.795914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.795914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.169649 (E_RNA) where: Base-Base interactions energy: -246.068 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.020 local terms energy: -106.082559 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -473.566534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.566534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.642865 (E_RNA) where: Base-Base interactions energy: -328.868 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.100 local terms energy: -144.675430 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -475.220274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.220274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471095 (E_RNA) where: Base-Base interactions energy: -325.379 where: short stacking energy: -139.568 Base-Backbone interact. energy: 0.077 local terms energy: -152.169810 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 2.251 (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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -467.405523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.405523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.473643 (E_RNA) where: Base-Base interactions energy: -329.253 where: short stacking energy: -140.000 Base-Backbone interact. energy: -0.934 local terms energy: -137.286714 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -446.777889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.777889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.790884 (E_RNA) where: Base-Base interactions energy: -311.003 where: short stacking energy: -127.515 Base-Backbone interact. energy: -0.734 local terms energy: -135.053441 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -428.606348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.606348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.704976 (E_RNA) where: Base-Base interactions energy: -301.450 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.289 local terms energy: -127.965585 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -34.435 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -405.618986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.618986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.239260 (E_RNA) where: Base-Base interactions energy: -267.030 where: short stacking energy: -129.052 Base-Backbone interact. energy: -0.878 local terms energy: -138.330991 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -415.861566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.861566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.364027 (E_RNA) where: Base-Base interactions energy: -295.700 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.166 local terms energy: -122.498641 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -410.033527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.033527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.168355 (E_RNA) where: Base-Base interactions energy: -274.938 where: short stacking energy: -122.736 Base-Backbone interact. energy: -0.014 local terms energy: -136.216549 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -38.741 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: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -362.968811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.968811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.819337 (E_RNA) where: Base-Base interactions energy: -245.189 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.015 local terms energy: -119.615353 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -33.173 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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -318.536594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.536594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.241789 (E_RNA) where: Base-Base interactions energy: -221.615 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.561 local terms energy: -99.065737 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -467.468128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.470839 (E_RNA) where: Base-Base interactions energy: -322.892 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.175 local terms energy: -144.403567 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -475.060921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.060921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.087769 (E_RNA) where: Base-Base interactions energy: -329.144 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.137 local terms energy: -145.806442 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -39.155 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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -474.475687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.475687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.671694 (E_RNA) where: Base-Base interactions energy: -321.678 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.117 local terms energy: -152.876522 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -438.266331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.266331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.589624 (E_RNA) where: Base-Base interactions energy: -288.417 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.866 local terms energy: -149.306087 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -44.552 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -442.520134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.520134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.669902 (E_RNA) where: Base-Base interactions energy: -294.778 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.000 local terms energy: -147.892118 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -407.061677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.061677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.411416 (E_RNA) where: Base-Base interactions energy: -270.668 where: short stacking energy: -130.868 Base-Backbone interact. energy: 0.012 local terms energy: -136.755424 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -39.092 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -384.559273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.559273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.653572 (E_RNA) where: Base-Base interactions energy: -264.707 where: short stacking energy: -120.555 Base-Backbone interact. energy: 1.300 local terms energy: -121.246652 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -364.270728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.270728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.583452 (E_RNA) where: Base-Base interactions energy: -246.161 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.243 local terms energy: -118.179363 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -355.915323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.915323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.483256 (E_RNA) where: Base-Base interactions energy: -240.565 where: short stacking energy: -102.648 Base-Backbone interact. energy: -0.105 local terms energy: -115.813360 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -278.957158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.957158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.877126 (E_RNA) where: Base-Base interactions energy: -185.598 where: short stacking energy: -77.230 Base-Backbone interact. energy: -0.352 local terms energy: -95.927032 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -481.027136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.027136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.241992 (E_RNA) where: Base-Base interactions energy: -326.090 where: short stacking energy: -138.217 Base-Backbone interact. energy: 0.189 local terms energy: -155.341051 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -476.000428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.000428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.033300 (E_RNA) where: Base-Base interactions energy: -325.784 where: short stacking energy: -137.418 Base-Backbone interact. energy: -0.945 local terms energy: -149.304027 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -464.942199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.942199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.587418 (E_RNA) where: Base-Base interactions energy: -326.141 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.881 local terms energy: -138.564906 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -40.770 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: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -422.725523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.725523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.230708 (E_RNA) where: Base-Base interactions energy: -302.414 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.181 local terms energy: -122.635476 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -39.550 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: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -438.886444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.886444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.979378 (E_RNA) where: Base-Base interactions energy: -309.220 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.022 local terms energy: -129.737534 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -412.301150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.301150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.402982 (E_RNA) where: Base-Base interactions energy: -284.740 where: short stacking energy: -135.206 Base-Backbone interact. energy: -1.617 local terms energy: -126.046048 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -35.607 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -393.797554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.797554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.007776 (E_RNA) where: Base-Base interactions energy: -255.287 where: short stacking energy: -125.420 Base-Backbone interact. energy: -0.007 local terms energy: -138.713064 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -34.179 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -371.050749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.050749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.790495 (E_RNA) where: Base-Base interactions energy: -256.263 where: short stacking energy: -125.817 Base-Backbone interact. energy: 0.830 local terms energy: -117.358119 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -357.160742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.160742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.640784 (E_RNA) where: Base-Base interactions energy: -229.054 where: short stacking energy: -114.300 Base-Backbone interact. energy: -0.225 local terms energy: -128.361454 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -36.418 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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -292.645237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.645237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.501616 (E_RNA) where: Base-Base interactions energy: -202.312 where: short stacking energy: -95.542 Base-Backbone interact. energy: -0.534 local terms energy: -96.655790 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -469.908712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.908712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.015440 (E_RNA) where: Base-Base interactions energy: -323.492 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.096 local terms energy: -146.427853 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -40.814 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -466.661404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.661404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.226307 (E_RNA) where: Base-Base interactions energy: -330.848 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.214 local terms energy: -136.164227 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -39.450 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: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -455.650670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.650670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.711818 (E_RNA) where: Base-Base interactions energy: -306.285 where: short stacking energy: -131.504 Base-Backbone interact. energy: -0.367 local terms energy: -149.060358 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -448.798342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.798342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.867241 (E_RNA) where: Base-Base interactions energy: -301.269 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.412 local terms energy: -147.186757 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -426.121063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.121063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.236546 (E_RNA) where: Base-Base interactions energy: -294.575 where: short stacking energy: -126.360 Base-Backbone interact. energy: -0.005 local terms energy: -133.656650 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -37.820 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -410.895634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.895634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.063396 (E_RNA) where: Base-Base interactions energy: -271.596 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.253 local terms energy: -139.214377 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -373.158805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.158805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.000401 (E_RNA) where: Base-Base interactions energy: -256.545 where: short stacking energy: -125.427 Base-Backbone interact. energy: 1.011 local terms energy: -118.466664 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -36.596 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -365.391112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.391112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.561166 (E_RNA) where: Base-Base interactions energy: -241.269 where: short stacking energy: -108.141 Base-Backbone interact. energy: -0.469 local terms energy: -123.822565 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -383.035254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.035254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.910417 (E_RNA) where: Base-Base interactions energy: -267.818 where: short stacking energy: -96.204 Base-Backbone interact. energy: -0.215 local terms energy: -117.877319 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -304.796730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.796730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.299034 (E_RNA) where: Base-Base interactions energy: -204.668 where: short stacking energy: -101.619 Base-Backbone interact. energy: -3.102 local terms energy: -107.528630 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -477.939485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.939485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.026336 (E_RNA) where: Base-Base interactions energy: -335.268 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.194 local terms energy: -142.565225 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -472.679759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.679759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.802327 (E_RNA) where: Base-Base interactions energy: -322.665 where: short stacking energy: -145.532 Base-Backbone interact. energy: -0.573 local terms energy: -149.564497 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -456.302497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.302497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.409305 (E_RNA) where: Base-Base interactions energy: -309.627 where: short stacking energy: -150.911 Base-Backbone interact. energy: -0.307 local terms energy: -146.474902 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -434.367963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.367963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.750101 (E_RNA) where: Base-Base interactions energy: -295.806 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.064 local terms energy: -140.880710 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -412.290704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.290704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.379696 (E_RNA) where: Base-Base interactions energy: -277.182 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.295 local terms energy: -134.902504 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -38.267 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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -422.524162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.524162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.837052 (E_RNA) where: Base-Base interactions energy: -279.765 where: short stacking energy: -127.352 Base-Backbone interact. energy: -0.431 local terms energy: -143.641294 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -43.974 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: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -378.359081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.359081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.739185 (E_RNA) where: Base-Base interactions energy: -255.610 where: short stacking energy: -114.011 Base-Backbone interact. energy: -0.604 local terms energy: -122.525953 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -365.716234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.716234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.343307 (E_RNA) where: Base-Base interactions energy: -249.697 where: short stacking energy: -115.004 Base-Backbone interact. energy: -0.128 local terms energy: -116.518297 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -375.752481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.752481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.181081 (E_RNA) where: Base-Base interactions energy: -260.675 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.353 local terms energy: -115.152397 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -30.492 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: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -271.799410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.799410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.584817 (E_RNA) where: Base-Base interactions energy: -176.653 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.234 local terms energy: -101.698066 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -481.847901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.847901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.258121 (E_RNA) where: Base-Base interactions energy: -330.165 where: short stacking energy: -143.460 Base-Backbone interact. energy: 0.414 local terms energy: -152.507135 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -40.256 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: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -466.152909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.152909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.203508 (E_RNA) where: Base-Base interactions energy: -324.157 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.210 local terms energy: -141.837028 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -449.701239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.701239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.907803 (E_RNA) where: Base-Base interactions energy: -300.426 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.279 local terms energy: -149.202951 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -410.217346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.217346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.429860 (E_RNA) where: Base-Base interactions energy: -272.640 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.370 local terms energy: -137.420238 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -37.345 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -425.709554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.709554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.157694 (E_RNA) where: Base-Base interactions energy: -297.917 where: short stacking energy: -133.303 Base-Backbone interact. energy: -0.136 local terms energy: -129.104720 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -33.938 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -421.985711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.985711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.569295 (E_RNA) where: Base-Base interactions energy: -283.268 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.465 local terms energy: -140.836636 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -376.552672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.552672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.012037 (E_RNA) where: Base-Base interactions energy: -251.189 where: short stacking energy: -106.627 Base-Backbone interact. energy: -0.268 local terms energy: -125.555163 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -370.911816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.911816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.702591 (E_RNA) where: Base-Base interactions energy: -256.671 where: short stacking energy: -116.104 Base-Backbone interact. energy: 0.495 local terms energy: -117.526824 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 2.791 (S_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: 223 Temperature: 1.300000 Total energy: -360.464441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.464441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.469282 (E_RNA) where: Base-Base interactions energy: -238.681 where: short stacking energy: -117.240 Base-Backbone interact. energy: -0.985 local terms energy: -122.803234 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -279.304885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.304885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.653758 (E_RNA) where: Base-Base interactions energy: -184.227 where: short stacking energy: -80.542 Base-Backbone interact. energy: -0.866 local terms energy: -98.561087 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -18.446 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: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -475.632046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.632046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.766433 (E_RNA) where: Base-Base interactions energy: -331.673 where: short stacking energy: -143.104 Base-Backbone interact. energy: -0.066 local terms energy: -144.027565 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -469.744103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.744103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.334824 (E_RNA) where: Base-Base interactions energy: -330.156 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.675 local terms energy: -139.504327 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -38.854 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: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -466.314582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.314582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.352857 (E_RNA) where: Base-Base interactions energy: -307.255 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.353 local terms energy: -158.744761 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -408.106999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.106999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.240844 (E_RNA) where: Base-Base interactions energy: -273.141 where: short stacking energy: -131.937 Base-Backbone interact. energy: -0.029 local terms energy: -135.070505 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -37.483 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: 224 Temperature: 1.100000 Total energy: -401.232642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.232642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.936529 (E_RNA) where: Base-Base interactions energy: -272.947 where: short stacking energy: -143.153 Base-Backbone interact. energy: -1.370 local terms energy: -128.620110 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -42.912 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: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -420.272781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.272781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.514737 (E_RNA) where: Base-Base interactions energy: -287.066 where: short stacking energy: -132.715 Base-Backbone interact. energy: -1.238 local terms energy: -132.210435 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -41.344 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: 224 Temperature: 1.200000 Total energy: -422.690554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.690554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.779975 (E_RNA) where: Base-Base interactions energy: -285.949 where: short stacking energy: -128.345 Base-Backbone interact. energy: 0.037 local terms energy: -136.867713 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -360.388273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.388273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.858396 (E_RNA) where: Base-Base interactions energy: -234.608 where: short stacking energy: -110.259 Base-Backbone interact. energy: -0.757 local terms energy: -125.493208 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -36.919 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: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -355.392800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.392800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.524605 (E_RNA) where: Base-Base interactions energy: -232.513 where: short stacking energy: -102.580 Base-Backbone interact. energy: 1.646 local terms energy: -125.657439 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -268.691843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.691843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.439296 (E_RNA) where: Base-Base interactions energy: -175.528 where: short stacking energy: -74.696 Base-Backbone interact. energy: -0.168 local terms energy: -96.743533 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -473.548406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.548406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.742912 (E_RNA) where: Base-Base interactions energy: -323.423 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.159 local terms energy: -150.161392 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -464.796591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.796591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.471291 (E_RNA) where: Base-Base interactions energy: -322.821 where: short stacking energy: -140.455 Base-Backbone interact. energy: -0.103 local terms energy: -142.546999 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -41.498 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -451.958097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.958097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.146783 (E_RNA) where: Base-Base interactions energy: -305.317 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.280 local terms energy: -146.549207 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -436.586361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.586361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.939716 (E_RNA) where: Base-Base interactions energy: -294.728 where: short stacking energy: -141.916 Base-Backbone interact. energy: 0.696 local terms energy: -142.907844 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -42.341 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: 225 Temperature: 1.100000 Total energy: -437.846468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.846468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.910382 (E_RNA) where: Base-Base interactions energy: -299.783 where: short stacking energy: -145.898 Base-Backbone interact. energy: 7.550 local terms energy: -145.676655 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -43.960 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: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -429.695167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.695167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.090230 (E_RNA) where: Base-Base interactions energy: -292.841 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.031 local terms energy: -137.218228 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -40.417 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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -419.289026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.289026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.559121 (E_RNA) where: Base-Base interactions energy: -284.803 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.103 local terms energy: -134.652824 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -42.848 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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -363.640542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.640542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.848274 (E_RNA) where: Base-Base interactions energy: -238.802 where: short stacking energy: -102.992 Base-Backbone interact. energy: 0.373 local terms energy: -125.419609 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -30.092 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: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -348.333291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.333291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.116150 (E_RNA) where: Base-Base interactions energy: -238.442 where: short stacking energy: -106.834 Base-Backbone interact. energy: -0.020 local terms energy: -110.653999 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -295.762014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.762014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.373990 (E_RNA) where: Base-Base interactions energy: -207.404 where: short stacking energy: -78.958 Base-Backbone interact. energy: -1.123 local terms energy: -90.846888 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -479.799485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.799485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.861828 (E_RNA) where: Base-Base interactions energy: -340.892 where: short stacking energy: -148.177 Base-Backbone interact. energy: 0.683 local terms energy: -139.653149 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -471.949545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.949545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.449576 (E_RNA) where: Base-Base interactions energy: -321.088 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.004 local terms energy: -151.356935 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -40.700 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -466.040608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.040608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.054021 (E_RNA) where: Base-Base interactions energy: -322.616 where: short stacking energy: -156.759 Base-Backbone interact. energy: 0.468 local terms energy: -143.906520 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -438.196506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.196506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.346369 (E_RNA) where: Base-Base interactions energy: -282.849 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.478 local terms energy: -155.019429 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -43.265 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: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -441.605690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.605690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.678367 (E_RNA) where: Base-Base interactions energy: -299.801 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.049 local terms energy: -141.828453 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -43.545 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -431.100104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.100104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.197934 (E_RNA) where: Base-Base interactions energy: -288.458 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.076 local terms energy: -142.663689 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -409.219005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.219005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.681062 (E_RNA) where: Base-Base interactions energy: -279.839 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.855 local terms energy: -128.987329 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -39.229 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -383.988312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.988312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.700389 (E_RNA) where: Base-Base interactions energy: -252.142 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.044 local terms energy: -132.514708 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -368.903578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.903578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.219372 (E_RNA) where: Base-Base interactions energy: -245.532 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.619 local terms energy: -123.068733 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -306.056388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.056388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.386433 (E_RNA) where: Base-Base interactions energy: -215.775 where: short stacking energy: -88.969 Base-Backbone interact. energy: -0.290 local terms energy: -90.321633 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -482.130775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.130775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.345477 (E_RNA) where: Base-Base interactions energy: -335.866 where: short stacking energy: -151.585 Base-Backbone interact. energy: -0.050 local terms energy: -146.429514 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -465.487622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.487622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.614105 (E_RNA) where: Base-Base interactions energy: -318.864 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.111 local terms energy: -146.639666 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -457.605321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.605321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.822184 (E_RNA) where: Base-Base interactions energy: -313.655 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.352 local terms energy: -143.815579 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -36.367 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -442.094976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.094976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.143199 (E_RNA) where: Base-Base interactions energy: -304.840 where: short stacking energy: -129.648 Base-Backbone interact. energy: -0.053 local terms energy: -137.250945 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -385.147157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.147157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.481915 (E_RNA) where: Base-Base interactions energy: -248.566 where: short stacking energy: -126.289 Base-Backbone interact. energy: -1.671 local terms energy: -135.244757 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -392.896832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.896832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.270231 (E_RNA) where: Base-Base interactions energy: -253.460 where: short stacking energy: -120.814 Base-Backbone interact. energy: -0.000 local terms energy: -139.810130 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -41.180 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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -391.803891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.803891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.213636 (E_RNA) where: Base-Base interactions energy: -254.761 where: short stacking energy: -128.390 Base-Backbone interact. energy: -0.020 local terms energy: -137.433051 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -38.546 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: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -391.170977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.170977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.201621 (E_RNA) where: Base-Base interactions energy: -277.261 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.421 local terms energy: -114.519827 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -354.873190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.873190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.007062 (E_RNA) where: Base-Base interactions energy: -229.963 where: short stacking energy: -109.814 Base-Backbone interact. energy: -0.016 local terms energy: -126.028487 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -344.440395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.440395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.724648 (E_RNA) where: Base-Base interactions energy: -226.710 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.755 local terms energy: -120.259277 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -478.436350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.436350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.719371 (E_RNA) where: Base-Base interactions energy: -335.425 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.692 local terms energy: -142.602158 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -42.416 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -474.858631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.858631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.032068 (E_RNA) where: Base-Base interactions energy: -323.256 where: short stacking energy: -142.948 Base-Backbone interact. energy: 2.440 local terms energy: -154.216139 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -41.909 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -463.185855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.185855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.290576 (E_RNA) where: Base-Base interactions energy: -311.360 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.398 local terms energy: -151.532053 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -46.509 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -455.016155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.016155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.312800 (E_RNA) where: Base-Base interactions energy: -308.292 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.002 local terms energy: -148.018688 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -401.573402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.573402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.004049 (E_RNA) where: Base-Base interactions energy: -275.974 where: short stacking energy: -119.043 Base-Backbone interact. energy: -0.483 local terms energy: -125.547187 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -435.993424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.993424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.836751 (E_RNA) where: Base-Base interactions energy: -303.397 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.241 local terms energy: -133.198737 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -42.710 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: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -409.432095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.432095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.558395 (E_RNA) where: Base-Base interactions energy: -279.866 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.001 local terms energy: -131.690910 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -373.154081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.154081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.613690 (E_RNA) where: Base-Base interactions energy: -259.325 where: short stacking energy: -116.138 Base-Backbone interact. energy: 0.569 local terms energy: -114.857417 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -382.145151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.145151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.386733 (E_RNA) where: Base-Base interactions energy: -264.188 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.536 local terms energy: -117.662645 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -31.649 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: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -335.829509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.829509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.127660 (E_RNA) where: Base-Base interactions energy: -230.924 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.224 local terms energy: -104.980207 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -480.592145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.592145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.603408 (E_RNA) where: Base-Base interactions energy: -332.363 where: short stacking energy: -138.949 Base-Backbone interact. energy: 0.026 local terms energy: -148.266415 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -474.099358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.099358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.322272 (E_RNA) where: Base-Base interactions energy: -329.106 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.239 local terms energy: -144.977736 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -42.300 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -443.295277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.295277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.628527 (E_RNA) where: Base-Base interactions energy: -292.580 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.130 local terms energy: -151.918537 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -46.481 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -446.644037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.644037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.774988 (E_RNA) where: Base-Base interactions energy: -292.407 where: short stacking energy: -129.354 Base-Backbone interact. energy: -0.043 local terms energy: -154.325033 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -405.556820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.556820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.779259 (E_RNA) where: Base-Base interactions energy: -278.299 where: short stacking energy: -106.958 Base-Backbone interact. energy: -1.059 local terms energy: -126.421109 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -33.189 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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -440.436899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.436899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.851467 (E_RNA) where: Base-Base interactions energy: -304.665 where: short stacking energy: -148.666 Base-Backbone interact. energy: 0.334 local terms energy: -136.520204 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -385.860201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.860201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.763999 (E_RNA) where: Base-Base interactions energy: -248.448 where: short stacking energy: -127.985 Base-Backbone interact. energy: -0.661 local terms energy: -137.655241 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -370.240989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.240989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.717714 (E_RNA) where: Base-Base interactions energy: -252.734 where: short stacking energy: -120.307 Base-Backbone interact. energy: -0.175 local terms energy: -118.808530 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -37.896 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -354.495901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.495901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.330525 (E_RNA) where: Base-Base interactions energy: -236.977 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.128 local terms energy: -119.226154 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -33.123 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -356.751571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.751571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.904996 (E_RNA) where: Base-Base interactions energy: -249.979 where: short stacking energy: -103.072 Base-Backbone interact. energy: 0.467 local terms energy: -107.392780 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -482.095062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.095062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.189215 (E_RNA) where: Base-Base interactions energy: -327.145 where: short stacking energy: -136.952 Base-Backbone interact. energy: -0.054 local terms energy: -154.990335 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -40.599 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -471.615980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.615980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.812733 (E_RNA) where: Base-Base interactions energy: -323.139 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.673 local terms energy: -148.001558 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -40.242 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -448.314526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.314526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.892352 (E_RNA) where: Base-Base interactions energy: -308.589 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.014 local terms energy: -141.288936 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -43.367 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: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -449.205784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.205784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.568618 (E_RNA) where: Base-Base interactions energy: -293.099 where: short stacking energy: -135.445 Base-Backbone interact. energy: -0.425 local terms energy: -156.043896 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -46.943 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -426.373795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.373795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.545609 (E_RNA) where: Base-Base interactions energy: -283.825 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.182 local terms energy: -142.538430 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -40.829 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: 230 Temperature: 1.150000 Total energy: -432.614322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.614322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.794646 (E_RNA) where: Base-Base interactions energy: -296.291 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.214 local terms energy: -138.289600 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -406.049426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.049426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.342272 (E_RNA) where: Base-Base interactions energy: -284.930 where: short stacking energy: -118.966 Base-Backbone interact. energy: -1.343 local terms energy: -120.069692 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -379.509388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.509388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.854788 (E_RNA) where: Base-Base interactions energy: -258.455 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.372 local terms energy: -121.028501 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -354.451132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.451132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.006277 (E_RNA) where: Base-Base interactions energy: -232.607 where: short stacking energy: -111.497 Base-Backbone interact. energy: -0.037 local terms energy: -122.361973 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -34.716 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -308.449720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.449720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.576595 (E_RNA) where: Base-Base interactions energy: -198.370 where: short stacking energy: -79.645 Base-Backbone interact. energy: -0.091 local terms energy: -111.114836 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -477.531660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.531660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.905789 (E_RNA) where: Base-Base interactions energy: -324.969 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.327 local terms energy: -152.610313 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -467.802178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.802178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.276096 (E_RNA) where: Base-Base interactions energy: -325.083 where: short stacking energy: -138.604 Base-Backbone interact. energy: -1.047 local terms energy: -142.145264 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -42.247 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -451.538354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.538354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.661738 (E_RNA) where: Base-Base interactions energy: -304.413 where: short stacking energy: -141.298 Base-Backbone interact. energy: -0.688 local terms energy: -146.561441 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -423.140639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.140639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.421457 (E_RNA) where: Base-Base interactions energy: -283.147 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.126 local terms energy: -140.148421 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -431.065680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.065680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.891920 (E_RNA) where: Base-Base interactions energy: -288.002 where: short stacking energy: -136.855 Base-Backbone interact. energy: -0.277 local terms energy: -144.612868 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -43.264 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: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -427.836906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.836906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.197368 (E_RNA) where: Base-Base interactions energy: -279.495 where: short stacking energy: -123.772 Base-Backbone interact. energy: -1.478 local terms energy: -147.224454 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -390.907889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.907889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.028240 (E_RNA) where: Base-Base interactions energy: -259.041 where: short stacking energy: -134.879 Base-Backbone interact. energy: 0.281 local terms energy: -133.268687 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -38.543 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: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -385.954547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.954547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.059106 (E_RNA) where: Base-Base interactions energy: -271.870 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.042 local terms energy: -114.147723 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -36.303 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: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -342.773981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.773981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.257278 (E_RNA) where: Base-Base interactions energy: -225.879 where: short stacking energy: -107.321 Base-Backbone interact. energy: -0.132 local terms energy: -117.245973 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -353.731904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.731904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.112521 (E_RNA) where: Base-Base interactions energy: -242.486 where: short stacking energy: -110.793 Base-Backbone interact. energy: -0.359 local terms energy: -112.268285 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -31.011 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: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -475.877497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.877497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.962783 (E_RNA) where: Base-Base interactions energy: -329.731 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.171 local terms energy: -146.061318 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -469.097380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.097380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.412206 (E_RNA) where: Base-Base interactions energy: -319.896 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.008 local terms energy: -149.507956 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -45.623 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -447.241295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.241295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.742220 (E_RNA) where: Base-Base interactions energy: -302.908 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.240 local terms energy: -144.594992 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -43.919 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -437.325608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.325608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.536748 (E_RNA) where: Base-Base interactions energy: -304.002 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.056 local terms energy: -133.478745 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -39.199 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: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -434.779229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.779229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.017204 (E_RNA) where: Base-Base interactions energy: -297.918 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.002 local terms energy: -137.096635 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -437.286338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.286338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.427260 (E_RNA) where: Base-Base interactions energy: -302.619 where: short stacking energy: -141.459 Base-Backbone interact. energy: -1.476 local terms energy: -135.332189 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -44.251 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: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -381.472316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.472316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.681834 (E_RNA) where: Base-Base interactions energy: -248.551 where: short stacking energy: -112.629 Base-Backbone interact. energy: 0.609 local terms energy: -133.739364 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -36.731 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -360.199303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.199303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.905667 (E_RNA) where: Base-Base interactions energy: -231.346 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.487 local terms energy: -129.072494 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -368.922858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.922858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.811843 (E_RNA) where: Base-Base interactions energy: -264.967 where: short stacking energy: -111.234 Base-Backbone interact. energy: -0.838 local terms energy: -104.007095 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -334.930228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.930228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.414009 (E_RNA) where: Base-Base interactions energy: -222.144 where: short stacking energy: -105.200 Base-Backbone interact. energy: 1.094 local terms energy: -116.363604 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -469.898026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.898026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.976264 (E_RNA) where: Base-Base interactions energy: -314.005 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.461 local terms energy: -155.510691 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -42.541 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -459.426248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.426248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.701489 (E_RNA) where: Base-Base interactions energy: -311.676 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.263 local terms energy: -147.762555 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -41.163 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -458.246866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.246866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.899178 (E_RNA) where: Base-Base interactions energy: -309.318 where: short stacking energy: -128.542 Base-Backbone interact. energy: -0.005 local terms energy: -149.576489 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -44.157 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -457.172820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.172820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.283184 (E_RNA) where: Base-Base interactions energy: -320.031 where: short stacking energy: -129.853 Base-Backbone interact. energy: -0.195 local terms energy: -137.057238 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -38.632 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -417.357481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.357481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.815820 (E_RNA) where: Base-Base interactions energy: -283.176 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.331 local terms energy: -134.308545 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -36.921 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: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -403.411027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.411027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.917397 (E_RNA) where: Base-Base interactions energy: -254.172 where: short stacking energy: -123.832 Base-Backbone interact. energy: 0.868 local terms energy: -150.614030 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -35.942 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: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -401.769308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.769308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.091280 (E_RNA) where: Base-Base interactions energy: -260.306 where: short stacking energy: -125.431 Base-Backbone interact. energy: 0.230 local terms energy: -142.015222 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -40.451 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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -396.909268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.909268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.355622 (E_RNA) where: Base-Base interactions energy: -270.763 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.293 local terms energy: -126.299425 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -344.396507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.396507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.557358 (E_RNA) where: Base-Base interactions energy: -231.391 where: short stacking energy: -97.708 Base-Backbone interact. energy: -0.215 local terms energy: -112.950640 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -29.768 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: 233 Temperature: 1.350000 Total energy: -350.087203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.087203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.230504 (E_RNA) where: Base-Base interactions energy: -232.155 where: short stacking energy: -107.723 Base-Backbone interact. energy: -0.483 local terms energy: -117.592446 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -469.958498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.958498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.962260 (E_RNA) where: Base-Base interactions energy: -321.216 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.215 local terms energy: -148.531380 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -36.901 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -458.055484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.055484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.243973 (E_RNA) where: Base-Base interactions energy: -310.031 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.003 local terms energy: -148.209501 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -462.537567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.537567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.046836 (E_RNA) where: Base-Base interactions energy: -326.829 where: short stacking energy: -144.090 Base-Backbone interact. energy: 0.406 local terms energy: -136.623892 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -437.721504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.721504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.030118 (E_RNA) where: Base-Base interactions energy: -303.829 where: short stacking energy: -130.985 Base-Backbone interact. energy: -0.269 local terms energy: -133.931977 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -37.585 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: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -435.340195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.340195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.092342 (E_RNA) where: Base-Base interactions energy: -297.403 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.126 local terms energy: -139.563374 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -43.694 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: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -375.887088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.887088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.774369 (E_RNA) where: Base-Base interactions energy: -254.496 where: short stacking energy: -108.171 Base-Backbone interact. energy: -0.446 local terms energy: -122.832724 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -426.553967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.553967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.841395 (E_RNA) where: Base-Base interactions energy: -285.270 where: short stacking energy: -131.672 Base-Backbone interact. energy: -0.297 local terms energy: -143.274855 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -378.535829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.218898 (E_RNA) where: Base-Base interactions energy: -262.229 where: short stacking energy: -118.093 Base-Backbone interact. energy: 0.056 local terms energy: -117.046099 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -367.046798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.046798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.792147 (E_RNA) where: Base-Base interactions energy: -252.394 where: short stacking energy: -113.548 Base-Backbone interact. energy: 1.231 local terms energy: -118.629608 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -344.960459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.960459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.969764 (E_RNA) where: Base-Base interactions energy: -228.106 where: short stacking energy: -100.872 Base-Backbone interact. energy: 0.320 local terms energy: -119.183960 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -464.903477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.903477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.918916 (E_RNA) where: Base-Base interactions energy: -322.102 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.045 local terms energy: -142.771709 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -466.241961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.241961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.746835 (E_RNA) where: Base-Base interactions energy: -320.919 where: short stacking energy: -135.393 Base-Backbone interact. energy: -0.750 local terms energy: -145.078121 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -38.928 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -459.912698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.912698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.664690 (E_RNA) where: Base-Base interactions energy: -306.762 where: short stacking energy: -142.748 Base-Backbone interact. energy: -0.991 local terms energy: -152.911780 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -442.246598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.246598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.411203 (E_RNA) where: Base-Base interactions energy: -310.164 where: short stacking energy: -125.568 Base-Backbone interact. energy: -0.136 local terms energy: -132.111423 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -33.484 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -436.420967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.420967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.776626 (E_RNA) where: Base-Base interactions energy: -308.589 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.738 local terms energy: -127.449514 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -37.846 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: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -430.319667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.319667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.397695 (E_RNA) where: Base-Base interactions energy: -302.605 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.029 local terms energy: -127.763936 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -43.767 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -361.487121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.487121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.923273 (E_RNA) where: Base-Base interactions energy: -240.494 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.710 local terms energy: -120.719213 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -384.346489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.346489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.015530 (E_RNA) where: Base-Base interactions energy: -269.328 where: short stacking energy: -121.889 Base-Backbone interact. energy: -0.046 local terms energy: -116.641693 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -357.225686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.225686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.203112 (E_RNA) where: Base-Base interactions energy: -232.208 where: short stacking energy: -112.397 Base-Backbone interact. energy: -0.471 local terms energy: -126.524294 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -33.992 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -361.013349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.013349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.542778 (E_RNA) where: Base-Base interactions energy: -244.363 where: short stacking energy: -107.573 Base-Backbone interact. energy: -0.033 local terms energy: -118.146753 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -33.120 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: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -473.844686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.844686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.958705 (E_RNA) where: Base-Base interactions energy: -331.566 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.279 local terms energy: -142.112845 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -458.849639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.849639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.416759 (E_RNA) where: Base-Base interactions energy: -312.070 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.001 local terms energy: -148.345483 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -454.034676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.034676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.519779 (E_RNA) where: Base-Base interactions energy: -303.884 where: short stacking energy: -133.553 Base-Backbone interact. energy: -0.283 local terms energy: -151.352320 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -42.556 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: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -438.456419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.456419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.553301 (E_RNA) where: Base-Base interactions energy: -299.059 where: short stacking energy: -131.615 Base-Backbone interact. energy: -0.012 local terms energy: -139.482097 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -43.335 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: 236 Temperature: 1.100000 Total energy: -436.073276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.073276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.419492 (E_RNA) where: Base-Base interactions energy: -300.701 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.610 local terms energy: -135.108664 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -425.765192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.765192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.589598 (E_RNA) where: Base-Base interactions energy: -286.659 where: short stacking energy: -130.290 Base-Backbone interact. energy: -0.020 local terms energy: -139.910996 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -390.934990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.934990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.057161 (E_RNA) where: Base-Base interactions energy: -262.044 where: short stacking energy: -128.684 Base-Backbone interact. energy: -0.006 local terms energy: -131.006541 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -386.360687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.360687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.462136 (E_RNA) where: Base-Base interactions energy: -258.146 where: short stacking energy: -123.431 Base-Backbone interact. energy: -0.822 local terms energy: -129.494033 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -379.504445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.504445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.067206 (E_RNA) where: Base-Base interactions energy: -257.589 where: short stacking energy: -116.332 Base-Backbone interact. energy: -0.602 local terms energy: -122.876370 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -33.505 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: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -350.609778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.609778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.918233 (E_RNA) where: Base-Base interactions energy: -238.986 where: short stacking energy: -106.996 Base-Backbone interact. energy: -0.588 local terms energy: -111.343947 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -474.292589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.292589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.414175 (E_RNA) where: Base-Base interactions energy: -333.415 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.084 local terms energy: -140.915112 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -462.666725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.666725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.122278 (E_RNA) where: Base-Base interactions energy: -314.848 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.030 local terms energy: -148.244646 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -440.480518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.480518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.580976 (E_RNA) where: Base-Base interactions energy: -296.221 where: short stacking energy: -144.708 Base-Backbone interact. energy: -0.017 local terms energy: -144.343406 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -455.706389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.706389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.809971 (E_RNA) where: Base-Base interactions energy: -312.844 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.281 local terms energy: -142.685137 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -447.494178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.494178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.743369 (E_RNA) where: Base-Base interactions energy: -304.156 where: short stacking energy: -133.882 Base-Backbone interact. energy: -1.238 local terms energy: -142.349994 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -427.901790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.901790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.254714 (E_RNA) where: Base-Base interactions energy: -281.630 where: short stacking energy: -130.667 Base-Backbone interact. energy: -0.436 local terms energy: -146.188527 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -44.272 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -412.193165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.193165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.548239 (E_RNA) where: Base-Base interactions energy: -283.863 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.768 local terms energy: -127.916875 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -377.587393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.587393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.552168 (E_RNA) where: Base-Base interactions energy: -248.122 where: short stacking energy: -117.223 Base-Backbone interact. energy: 0.963 local terms energy: -132.393128 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -371.486096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.486096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.103912 (E_RNA) where: Base-Base interactions energy: -246.277 where: short stacking energy: -119.190 Base-Backbone interact. energy: -0.011 local terms energy: -125.816414 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -337.182374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.182374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.888723 (E_RNA) where: Base-Base interactions energy: -242.862 where: short stacking energy: -116.775 Base-Backbone interact. energy: 0.632 local terms energy: -95.658700 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -30.990 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: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -487.922136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.922136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.284424 (E_RNA) where: Base-Base interactions energy: -339.407 where: short stacking energy: -145.024 Base-Backbone interact. energy: 0.525 local terms energy: -149.402098 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -460.995629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.995629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.266246 (E_RNA) where: Base-Base interactions energy: -322.909 where: short stacking energy: -148.571 Base-Backbone interact. energy: 0.880 local terms energy: -140.237106 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -44.933 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: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -452.507101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.507101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.785170 (E_RNA) where: Base-Base interactions energy: -305.090 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.270 local terms energy: -147.425479 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -46.132 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -462.766813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.766813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.503480 (E_RNA) where: Base-Base interactions energy: -319.629 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.285 local terms energy: -143.589555 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -46.449 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: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -407.876759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.876759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.049316 (E_RNA) where: Base-Base interactions energy: -279.389 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.002 local terms energy: -128.658285 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -419.422553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.422553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.490537 (E_RNA) where: Base-Base interactions energy: -283.710 where: short stacking energy: -115.032 Base-Backbone interact. energy: -0.474 local terms energy: -135.306472 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -358.248561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.248561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.245590 (E_RNA) where: Base-Base interactions energy: -235.649 where: short stacking energy: -116.555 Base-Backbone interact. energy: -0.235 local terms energy: -123.360826 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -34.078 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: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -366.597475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.597475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.863632 (E_RNA) where: Base-Base interactions energy: -245.082 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.855 local terms energy: -120.926628 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -367.705167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.705167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.433960 (E_RNA) where: Base-Base interactions energy: -246.463 where: short stacking energy: -110.001 Base-Backbone interact. energy: -0.630 local terms energy: -123.341041 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -325.387893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.387893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.746930 (E_RNA) where: Base-Base interactions energy: -223.929 where: short stacking energy: -101.794 Base-Backbone interact. energy: -0.214 local terms energy: -101.604040 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -22.821 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: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -478.066683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.066683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.066683 (E_RNA) where: Base-Base interactions energy: -332.576 where: short stacking energy: -140.938 Base-Backbone interact. energy: 0.291 local terms energy: -145.781864 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 0.950000 Total energy: -451.266709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.266709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.554847 (E_RNA) where: Base-Base interactions energy: -308.227 where: short stacking energy: -143.963 Base-Backbone interact. energy: 0.421 local terms energy: -143.749082 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -457.586644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.586644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.887106 (E_RNA) where: Base-Base interactions energy: -310.457 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.061 local terms energy: -149.368719 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -414.325114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.325114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.453855 (E_RNA) where: Base-Base interactions energy: -279.175 where: short stacking energy: -129.105 Base-Backbone interact. energy: -0.576 local terms energy: -134.703328 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -36.048 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -433.383591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.383591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.484450 (E_RNA) where: Base-Base interactions energy: -289.699 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.394 local terms energy: -143.391459 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -430.000455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.000455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.226835 (E_RNA) where: Base-Base interactions energy: -290.899 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.002 local terms energy: -139.326469 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -42.916 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: 239 Temperature: 1.200000 Total energy: -388.529248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.529248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.375219 (E_RNA) where: Base-Base interactions energy: -264.741 where: short stacking energy: -127.161 Base-Backbone interact. energy: -0.597 local terms energy: -124.037471 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -385.614593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.614593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.850057 (E_RNA) where: Base-Base interactions energy: -264.715 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.061 local terms energy: -121.073543 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -360.835708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.835708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.654391 (E_RNA) where: Base-Base interactions energy: -238.656 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.172 local terms energy: -122.826698 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -29.989 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -353.405417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.405417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.071473 (E_RNA) where: Base-Base interactions energy: -231.063 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.113 local terms energy: -122.895548 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -465.152299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.152299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.328652 (E_RNA) where: Base-Base interactions energy: -314.921 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.002 local terms energy: -150.406306 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -468.011005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.011005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.245578 (E_RNA) where: Base-Base interactions energy: -323.792 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.415 local terms energy: -144.038804 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -450.347234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.347234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.681512 (E_RNA) where: Base-Base interactions energy: -306.985 where: short stacking energy: -149.255 Base-Backbone interact. energy: 1.269 local terms energy: -144.965663 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -414.456667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.456667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.839763 (E_RNA) where: Base-Base interactions energy: -275.009 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.100 local terms energy: -140.730235 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -38.838 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: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -432.477101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.477101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.625653 (E_RNA) where: Base-Base interactions energy: -292.954 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.424 local terms energy: -139.248121 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -41.277 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -417.371079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.371079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.024979 (E_RNA) where: Base-Base interactions energy: -282.348 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.305 local terms energy: -136.371534 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -390.116541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.116541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.178508 (E_RNA) where: Base-Base interactions energy: -254.334 where: short stacking energy: -119.604 Base-Backbone interact. energy: 1.475 local terms energy: -137.320032 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -38.314 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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -360.666975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.666975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.733715 (E_RNA) where: Base-Base interactions energy: -237.150 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.428 local terms energy: -126.155221 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -357.518136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.518136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.648771 (E_RNA) where: Base-Base interactions energy: -243.276 where: short stacking energy: -112.922 Base-Backbone interact. energy: -0.023 local terms energy: -114.350069 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -30.464 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -350.767505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.767505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.025352 (E_RNA) where: Base-Base interactions energy: -230.896 where: short stacking energy: -107.775 Base-Backbone interact. energy: 0.380 local terms energy: -122.509573 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -464.524852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.524852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.583913 (E_RNA) where: Base-Base interactions energy: -325.410 where: short stacking energy: -141.465 Base-Backbone interact. energy: -0.632 local terms energy: -138.542210 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -40.538 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -463.041962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.041962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.133877 (E_RNA) where: Base-Base interactions energy: -310.531 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.364 local terms energy: -152.239267 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -463.440388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.440388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.441845 (E_RNA) where: Base-Base interactions energy: -326.384 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.590 local terms energy: -136.467138 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -433.869503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.869503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.006816 (E_RNA) where: Base-Base interactions energy: -286.932 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.034 local terms energy: -147.040732 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -44.882 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: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -402.328496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.328496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.714069 (E_RNA) where: Base-Base interactions energy: -265.962 where: short stacking energy: -132.243 Base-Backbone interact. energy: -0.664 local terms energy: -136.088731 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -38.233 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: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -419.338016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.338016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.052256 (E_RNA) where: Base-Base interactions energy: -289.730 where: short stacking energy: -126.019 Base-Backbone interact. energy: -0.303 local terms energy: -130.019710 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -396.766786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.766786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.090795 (E_RNA) where: Base-Base interactions energy: -264.310 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.120 local terms energy: -132.661142 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -38.753 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: 241 Temperature: 1.250000 Total energy: -391.191777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.191777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.792270 (E_RNA) where: Base-Base interactions energy: -279.599 where: short stacking energy: -129.927 Base-Backbone interact. energy: -0.153 local terms energy: -113.039778 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -37.375 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -358.963536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.963536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.193737 (E_RNA) where: Base-Base interactions energy: -238.409 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.102 local terms energy: -120.682247 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -357.850105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.850105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.577499 (E_RNA) where: Base-Base interactions energy: -248.937 where: short stacking energy: -112.825 Base-Backbone interact. energy: 1.148 local terms energy: -110.788320 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -35.669 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -471.813128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.813128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.764361 (E_RNA) where: Base-Base interactions energy: -312.474 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.015 local terms energy: -162.275653 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 2.951 (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: 242 Temperature: 0.950000 Total energy: -457.589102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.589102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.867589 (E_RNA) where: Base-Base interactions energy: -312.410 where: short stacking energy: -129.080 Base-Backbone interact. energy: -0.516 local terms energy: -144.941495 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -38.805 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -459.171204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.171204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.804796 (E_RNA) where: Base-Base interactions energy: -311.197 where: short stacking energy: -140.361 Base-Backbone interact. energy: 0.184 local terms energy: -148.792081 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -37.928 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: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -442.032069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.032069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.094586 (E_RNA) where: Base-Base interactions energy: -298.440 where: short stacking energy: -133.492 Base-Backbone interact. energy: -0.380 local terms energy: -143.274432 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -43.316 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -441.199079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.199079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.747447 (E_RNA) where: Base-Base interactions energy: -313.593 where: short stacking energy: -136.389 Base-Backbone interact. energy: 0.141 local terms energy: -128.295894 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -39.043 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: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -399.811491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.811491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.454290 (E_RNA) where: Base-Base interactions energy: -270.496 where: short stacking energy: -130.474 Base-Backbone interact. energy: -0.078 local terms energy: -130.880090 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -418.041316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.041316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.415088 (E_RNA) where: Base-Base interactions energy: -281.333 where: short stacking energy: -130.039 Base-Backbone interact. energy: -0.191 local terms energy: -136.891243 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -381.264828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.264828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.550659 (E_RNA) where: Base-Base interactions energy: -260.469 where: short stacking energy: -132.196 Base-Backbone interact. energy: -0.125 local terms energy: -120.957003 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -35.592 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: 242 Temperature: 1.300000 Total energy: -358.929573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.929573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.591861 (E_RNA) where: Base-Base interactions energy: -242.697 where: short stacking energy: -96.564 Base-Backbone interact. energy: 0.351 local terms energy: -117.245989 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -23.203 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: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -364.832758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.832758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.172539 (E_RNA) where: Base-Base interactions energy: -248.028 where: short stacking energy: -115.382 Base-Backbone interact. energy: -0.923 local terms energy: -116.221393 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -28.977 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: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -465.242498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.242498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.390507 (E_RNA) where: Base-Base interactions energy: -317.062 where: short stacking energy: -157.825 Base-Backbone interact. energy: 0.300 local terms energy: -148.628137 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -44.980 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -465.237008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.237008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.304143 (E_RNA) where: Base-Base interactions energy: -317.900 where: short stacking energy: -135.828 Base-Backbone interact. energy: -0.795 local terms energy: -146.608929 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -451.992237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.992237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.248931 (E_RNA) where: Base-Base interactions energy: -305.702 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.591 local terms energy: -145.956840 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -447.844987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.844987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.153906 (E_RNA) where: Base-Base interactions energy: -297.180 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.055 local terms energy: -150.918641 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -42.637 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -423.882620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.882620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.568939 (E_RNA) where: Base-Base interactions energy: -290.170 where: short stacking energy: -126.255 Base-Backbone interact. energy: -0.344 local terms energy: -134.055341 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -39.570 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -411.302965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.302965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.120998 (E_RNA) where: Base-Base interactions energy: -280.572 where: short stacking energy: -125.816 Base-Backbone interact. energy: -0.084 local terms energy: -132.465792 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -36.447 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: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -411.734845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.734845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.139132 (E_RNA) where: Base-Base interactions energy: -277.266 where: short stacking energy: -122.233 Base-Backbone interact. energy: -0.377 local terms energy: -134.495778 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -36.315 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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -396.211382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.211382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.833154 (E_RNA) where: Base-Base interactions energy: -269.598 where: short stacking energy: -123.677 Base-Backbone interact. energy: 1.199 local terms energy: -128.433242 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -364.353102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.353102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.998368 (E_RNA) where: Base-Base interactions energy: -244.913 where: short stacking energy: -106.830 Base-Backbone interact. energy: 4.400 local terms energy: -125.485073 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -29.904 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: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -365.835080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.835080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.041314 (E_RNA) where: Base-Base interactions energy: -243.687 where: short stacking energy: -113.068 Base-Backbone interact. energy: -0.427 local terms energy: -121.927332 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -472.576246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.576246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.958830 (E_RNA) where: Base-Base interactions energy: -312.400 where: short stacking energy: -154.814 Base-Backbone interact. energy: -1.241 local terms energy: -160.317636 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -46.814 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -471.310255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.310255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.604146 (E_RNA) where: Base-Base interactions energy: -321.472 where: short stacking energy: -137.907 Base-Backbone interact. energy: -1.356 local terms energy: -148.775982 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -435.255304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.255304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.753327 (E_RNA) where: Base-Base interactions energy: -299.694 where: short stacking energy: -126.098 Base-Backbone interact. energy: -0.273 local terms energy: -135.786023 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -444.109892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.109892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.233210 (E_RNA) where: Base-Base interactions energy: -305.439 where: short stacking energy: -126.341 Base-Backbone interact. energy: -0.094 local terms energy: -138.699865 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -40.970 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: 244 Temperature: 1.100000 Total energy: -428.316569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.316569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.653120 (E_RNA) where: Base-Base interactions energy: -294.256 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.319 local terms energy: -136.078794 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.815 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: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -430.568750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.568750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.933324 (E_RNA) where: Base-Base interactions energy: -292.778 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.236 local terms energy: -137.919242 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -414.341972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.341972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.563608 (E_RNA) where: Base-Base interactions energy: -294.631 where: short stacking energy: -126.816 Base-Backbone interact. energy: 1.560 local terms energy: -121.492384 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -35.920 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: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -384.902591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.902591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.102398 (E_RNA) where: Base-Base interactions energy: -260.545 where: short stacking energy: -104.351 Base-Backbone interact. energy: -0.944 local terms energy: -125.614192 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -34.672 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -376.387194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.387194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.368047 (E_RNA) where: Base-Base interactions energy: -245.509 where: short stacking energy: -109.562 Base-Backbone interact. energy: -1.246 local terms energy: -130.612989 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -330.958960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.958960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.294430 (E_RNA) where: Base-Base interactions energy: -217.359 where: short stacking energy: -92.008 Base-Backbone interact. energy: -0.274 local terms energy: -113.661294 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -475.006972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.006972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.378822 (E_RNA) where: Base-Base interactions energy: -324.858 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.050 local terms energy: -151.470609 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -45.001 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: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -461.817747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.817747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.088325 (E_RNA) where: Base-Base interactions energy: -309.054 where: short stacking energy: -146.749 Base-Backbone interact. energy: -1.131 local terms energy: -151.902905 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -446.690305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.690305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.832276 (E_RNA) where: Base-Base interactions energy: -291.020 where: short stacking energy: -136.269 Base-Backbone interact. energy: 0.153 local terms energy: -155.965356 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -43.584 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -450.438341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.438341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.653611 (E_RNA) where: Base-Base interactions energy: -315.662 where: short stacking energy: -128.940 Base-Backbone interact. energy: -0.236 local terms energy: -134.755666 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -36.071 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -428.063474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.063474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.211108 (E_RNA) where: Base-Base interactions energy: -285.734 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.651 local terms energy: -141.826144 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -435.810654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.810654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.120001 (E_RNA) where: Base-Base interactions energy: -300.397 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.006 local terms energy: -136.716706 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -44.538 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: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -418.864232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.864232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.053507 (E_RNA) where: Base-Base interactions energy: -287.224 where: short stacking energy: -123.346 Base-Backbone interact. energy: -1.054 local terms energy: -130.775905 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -406.491797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.491797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.624337 (E_RNA) where: Base-Base interactions energy: -274.108 where: short stacking energy: -127.035 Base-Backbone interact. energy: -0.267 local terms energy: -132.249545 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -36.302 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -371.764019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.764019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.752673 (E_RNA) where: Base-Base interactions energy: -249.933 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.201 local terms energy: -122.619014 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -41.532 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: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -357.198910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.198910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.581423 (E_RNA) where: Base-Base interactions energy: -240.943 where: short stacking energy: -111.218 Base-Backbone interact. energy: -0.051 local terms energy: -116.587525 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -471.001625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.001625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.416260 (E_RNA) where: Base-Base interactions energy: -325.054 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.023 local terms energy: -146.340190 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -460.980766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.980766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.720382 (E_RNA) where: Base-Base interactions energy: -314.606 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.132 local terms energy: -147.981748 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -459.742166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.742166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.274597 (E_RNA) where: Base-Base interactions energy: -319.018 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.149 local terms energy: -141.107868 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -38.980 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: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -425.728604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.728604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.800092 (E_RNA) where: Base-Base interactions energy: -295.314 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.366 local terms energy: -130.120086 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -436.670419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.670419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.875310 (E_RNA) where: Base-Base interactions energy: -300.689 where: short stacking energy: -141.551 Base-Backbone interact. energy: -0.492 local terms energy: -136.694795 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 1.205 (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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -433.803293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.803293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.232621 (E_RNA) where: Base-Base interactions energy: -295.212 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.167 local terms energy: -138.853805 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -39.809 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -412.456124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.456124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.488872 (E_RNA) where: Base-Base interactions energy: -284.663 where: short stacking energy: -126.605 Base-Backbone interact. energy: -0.474 local terms energy: -128.352389 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -397.921021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.921021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.419289 (E_RNA) where: Base-Base interactions energy: -259.173 where: short stacking energy: -117.120 Base-Backbone interact. energy: -0.506 local terms energy: -138.739624 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -37.706 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: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -387.308137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.308137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.835212 (E_RNA) where: Base-Base interactions energy: -261.914 where: short stacking energy: -123.991 Base-Backbone interact. energy: -0.314 local terms energy: -125.607156 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -37.081 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: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -357.145663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.145663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.965902 (E_RNA) where: Base-Base interactions energy: -246.305 where: short stacking energy: -124.019 Base-Backbone interact. energy: -0.221 local terms energy: -111.440181 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -463.787179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.787179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.550450 (E_RNA) where: Base-Base interactions energy: -316.846 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.011 local terms energy: -147.693627 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -44.243 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -478.320955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.320955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.362911 (E_RNA) where: Base-Base interactions energy: -332.464 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.362 local terms energy: -145.536690 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -450.661467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.661467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.146525 (E_RNA) where: Base-Base interactions energy: -307.514 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.025 local terms energy: -144.607742 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -43.808 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -434.747283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.747283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.411183 (E_RNA) where: Base-Base interactions energy: -303.343 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.010 local terms energy: -133.057900 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -439.245789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.245789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.600843 (E_RNA) where: Base-Base interactions energy: -286.084 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.506 local terms energy: -153.010832 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -44.473 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: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -423.970171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.970171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.489516 (E_RNA) where: Base-Base interactions energy: -287.127 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.530 local terms energy: -136.832469 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -38.718 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: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -390.883537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.883537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.620397 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.054 local terms energy: -131.556167 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -36.454 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: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -375.684567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.684567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.545077 (E_RNA) where: Base-Base interactions energy: -257.281 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.060 local terms energy: -120.203279 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -363.728885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.728885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.039023 (E_RNA) where: Base-Base interactions energy: -244.141 where: short stacking energy: -103.094 Base-Backbone interact. energy: -0.436 local terms energy: -119.461305 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -29.620 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -347.831911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.831911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.257039 (E_RNA) where: Base-Base interactions energy: -233.414 where: short stacking energy: -109.434 Base-Backbone interact. energy: -0.834 local terms energy: -114.009322 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -475.275748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.275748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.479935 (E_RNA) where: Base-Base interactions energy: -330.183 where: short stacking energy: -152.113 Base-Backbone interact. energy: -1.208 local terms energy: -144.088967 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -41.535 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -458.238831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.238831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.338799 (E_RNA) where: Base-Base interactions energy: -309.517 where: short stacking energy: -146.141 Base-Backbone interact. energy: -1.347 local terms energy: -147.474908 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -434.379411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.379411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.616486 (E_RNA) where: Base-Base interactions energy: -307.361 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.290 local terms energy: -126.964564 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -37.075 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: 248 Temperature: 1.050000 Total energy: -453.080636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.080636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.373262 (E_RNA) where: Base-Base interactions energy: -304.442 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.196 local terms energy: -148.735434 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -435.197839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.197839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.652171 (E_RNA) where: Base-Base interactions energy: -295.641 where: short stacking energy: -143.678 Base-Backbone interact. energy: -0.031 local terms energy: -139.979857 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -421.568178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.568178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.876415 (E_RNA) where: Base-Base interactions energy: -283.623 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.863 local terms energy: -137.389810 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -395.252777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.252777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.686786 (E_RNA) where: Base-Base interactions energy: -275.244 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.856 local terms energy: -119.587140 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -345.530428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.530428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.681005 (E_RNA) where: Base-Base interactions energy: -234.639 where: short stacking energy: -112.980 Base-Backbone interact. energy: -0.302 local terms energy: -113.740134 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -356.399231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.399231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.592460 (E_RNA) where: Base-Base interactions energy: -254.034 where: short stacking energy: -108.863 Base-Backbone interact. energy: -0.648 local terms energy: -101.910456 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -333.871410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.871410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.542022 (E_RNA) where: Base-Base interactions energy: -213.680 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.258 local terms energy: -120.603735 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -464.103541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.103541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.303461 (E_RNA) where: Base-Base interactions energy: -318.414 where: short stacking energy: -137.978 Base-Backbone interact. energy: -0.609 local terms energy: -145.280838 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -42.133 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: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -458.627253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.627253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.861820 (E_RNA) where: Base-Base interactions energy: -314.162 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.355 local terms energy: -144.344185 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -466.669927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.669927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.805550 (E_RNA) where: Base-Base interactions energy: -325.277 where: short stacking energy: -142.455 Base-Backbone interact. energy: -0.380 local terms energy: -141.148650 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -441.929798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.929798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.976760 (E_RNA) where: Base-Base interactions energy: -301.344 where: short stacking energy: -127.555 Base-Backbone interact. energy: -0.196 local terms energy: -140.436176 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -418.481846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.481846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.743871 (E_RNA) where: Base-Base interactions energy: -287.213 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.285 local terms energy: -131.245422 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -423.161059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.161059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.359777 (E_RNA) where: Base-Base interactions energy: -293.500 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.867 local terms energy: -128.993372 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -374.344606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.344606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.865410 (E_RNA) where: Base-Base interactions energy: -252.861 where: short stacking energy: -113.160 Base-Backbone interact. energy: -0.191 local terms energy: -123.813594 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -371.956908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.956908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.134171 (E_RNA) where: Base-Base interactions energy: -254.865 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.310 local terms energy: -116.959308 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -34.990 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: 249 Temperature: 1.300000 Total energy: -347.804301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.804301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.239351 (E_RNA) where: Base-Base interactions energy: -235.532 where: short stacking energy: -111.076 Base-Backbone interact. energy: -0.373 local terms energy: -112.334148 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -29.654 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: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -353.738462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.738462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.508190 (E_RNA) where: Base-Base interactions energy: -230.494 where: short stacking energy: -98.905 Base-Backbone interact. energy: 0.133 local terms energy: -125.146829 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -472.373099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.373099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.438793 (E_RNA) where: Base-Base interactions energy: -330.861 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.190 local terms energy: -141.387103 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -454.957930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.957930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.521200 (E_RNA) where: Base-Base interactions energy: -319.847 where: short stacking energy: -139.994 Base-Backbone interact. energy: -0.313 local terms energy: -135.361025 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -456.885504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.885504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.933064 (E_RNA) where: Base-Base interactions energy: -306.988 where: short stacking energy: -131.460 Base-Backbone interact. energy: 0.667 local terms energy: -150.611304 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -453.075666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.075666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.161862 (E_RNA) where: Base-Base interactions energy: -313.967 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.278 local terms energy: -138.916935 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.028 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -451.803192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.803192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.169900 (E_RNA) where: Base-Base interactions energy: -311.472 where: short stacking energy: -142.709 Base-Backbone interact. energy: -0.678 local terms energy: -140.019702 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -40.818 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -421.685172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.685172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.590046 (E_RNA) where: Base-Base interactions energy: -301.815 where: short stacking energy: -129.892 Base-Backbone interact. energy: 0.982 local terms energy: -121.757174 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -371.527244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.527244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.679453 (E_RNA) where: Base-Base interactions energy: -238.100 where: short stacking energy: -114.530 Base-Backbone interact. energy: -0.269 local terms energy: -133.310413 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -34.917 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: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -368.887886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.887886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.324529 (E_RNA) where: Base-Base interactions energy: -249.534 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.123 local terms energy: -119.667793 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -31.247 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: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -361.551532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.551532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.618545 (E_RNA) where: Base-Base interactions energy: -237.256 where: short stacking energy: -120.375 Base-Backbone interact. energy: -0.868 local terms energy: -123.494632 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -344.025206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.025206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.311937 (E_RNA) where: Base-Base interactions energy: -223.994 where: short stacking energy: -99.655 Base-Backbone interact. energy: -0.057 local terms energy: -120.260927 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -472.077099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.077099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.217835 (E_RNA) where: Base-Base interactions energy: -324.797 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.458 local terms energy: -146.962795 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -460.367514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.367514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.473760 (E_RNA) where: Base-Base interactions energy: -315.496 where: short stacking energy: -128.048 Base-Backbone interact. energy: 0.005 local terms energy: -144.981853 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -38.424 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: 251 Temperature: 1.000000 Total energy: -438.275807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.275807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.492798 (E_RNA) where: Base-Base interactions energy: -297.557 where: short stacking energy: -134.816 Base-Backbone interact. energy: -0.097 local terms energy: -140.838991 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -42.495 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -453.432022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.432022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.526632 (E_RNA) where: Base-Base interactions energy: -318.356 where: short stacking energy: -136.907 Base-Backbone interact. energy: -0.121 local terms energy: -135.050001 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -444.288815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.288815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.349919 (E_RNA) where: Base-Base interactions energy: -310.798 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.149 local terms energy: -133.403022 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -414.578902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.578902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.907853 (E_RNA) where: Base-Base interactions energy: -280.682 where: short stacking energy: -135.269 Base-Backbone interact. energy: -1.100 local terms energy: -133.125716 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -39.968 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -367.666696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.666696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.776793 (E_RNA) where: Base-Base interactions energy: -241.486 where: short stacking energy: -109.777 Base-Backbone interact. energy: -0.465 local terms energy: -125.825235 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -375.677221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.677221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.103822 (E_RNA) where: Base-Base interactions energy: -263.010 where: short stacking energy: -107.343 Base-Backbone interact. energy: -0.102 local terms energy: -112.991995 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -370.122754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.122754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.293677 (E_RNA) where: Base-Base interactions energy: -245.756 where: short stacking energy: -125.700 Base-Backbone interact. energy: -0.011 local terms energy: -124.526798 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -35.301 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: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -357.338582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.338582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.616637 (E_RNA) where: Base-Base interactions energy: -232.473 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.038 local terms energy: -125.105264 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -36.008 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -465.031043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.031043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.948535 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -138.605 Base-Backbone interact. energy: -0.187 local terms energy: -134.611428 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -38.356 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -447.936936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.936936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.265539 (E_RNA) where: Base-Base interactions energy: -303.121 where: short stacking energy: -145.160 Base-Backbone interact. energy: -0.002 local terms energy: -145.143113 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -466.604003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.604003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.677499 (E_RNA) where: Base-Base interactions energy: -314.002 where: short stacking energy: -142.673 Base-Backbone interact. energy: -0.041 local terms energy: -152.634797 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -42.269 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: 252 Temperature: 1.050000 Total energy: -436.844656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.844656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.384895 (E_RNA) where: Base-Base interactions energy: -300.307 where: short stacking energy: -133.622 Base-Backbone interact. energy: -0.036 local terms energy: -138.041662 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -449.878886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.878886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.665614 (E_RNA) where: Base-Base interactions energy: -312.560 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.578 local terms energy: -137.527248 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -416.883095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.883095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.140645 (E_RNA) where: Base-Base interactions energy: -286.619 where: short stacking energy: -127.437 Base-Backbone interact. energy: -0.425 local terms energy: -130.096984 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -39.686 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -382.760461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.760461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.178951 (E_RNA) where: Base-Base interactions energy: -259.796 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.167 local terms energy: -123.215568 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -383.880075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.880075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.022175 (E_RNA) where: Base-Base interactions energy: -263.923 where: short stacking energy: -120.502 Base-Backbone interact. energy: 0.478 local terms energy: -123.577677 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -366.972378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.972378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.284717 (E_RNA) where: Base-Base interactions energy: -234.765 where: short stacking energy: -124.112 Base-Backbone interact. energy: -0.004 local terms energy: -132.515968 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -335.324221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.324221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.680149 (E_RNA) where: Base-Base interactions energy: -224.674 where: short stacking energy: -103.016 Base-Backbone interact. energy: -0.215 local terms energy: -110.791715 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -478.447884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.447884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.484553 (E_RNA) where: Base-Base interactions energy: -337.775 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.681 local terms energy: -140.029121 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -38.827 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -472.877410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.877410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.121001 (E_RNA) where: Base-Base interactions energy: -326.696 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.206 local terms energy: -146.218849 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -445.213369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.213369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.333802 (E_RNA) where: Base-Base interactions energy: -301.127 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.124 local terms energy: -144.083168 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -41.493 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -441.035963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.035963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.679022 (E_RNA) where: Base-Base interactions energy: -288.386 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.496 local terms energy: -152.797710 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -437.298263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.298263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.788090 (E_RNA) where: Base-Base interactions energy: -298.206 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.914 local terms energy: -138.667739 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -45.021 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: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -416.598147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.598147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.733740 (E_RNA) where: Base-Base interactions energy: -289.157 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.165 local terms energy: -127.412103 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -40.360 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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -375.555178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.555178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.789855 (E_RNA) where: Base-Base interactions energy: -251.940 where: short stacking energy: -122.441 Base-Backbone interact. energy: -0.228 local terms energy: -123.621921 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -404.298068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.298068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.186723 (E_RNA) where: Base-Base interactions energy: -282.234 where: short stacking energy: -127.680 Base-Backbone interact. energy: -0.082 local terms energy: -123.871195 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -357.621856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.621856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.775535 (E_RNA) where: Base-Base interactions energy: -236.065 where: short stacking energy: -110.844 Base-Backbone interact. energy: -0.222 local terms energy: -121.488439 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -35.226 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -346.328429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.328429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.772347 (E_RNA) where: Base-Base interactions energy: -230.161 where: short stacking energy: -102.148 Base-Backbone interact. energy: 4.188 local terms energy: -120.799561 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -471.228309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.228309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.515614 (E_RNA) where: Base-Base interactions energy: -327.093 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.091 local terms energy: -144.331566 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -464.980937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.980937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.238718 (E_RNA) where: Base-Base interactions energy: -322.648 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.231 local terms energy: -142.358846 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -40.346 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -445.751909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.751909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.988633 (E_RNA) where: Base-Base interactions energy: -294.201 where: short stacking energy: -143.003 Base-Backbone interact. energy: -0.824 local terms energy: -150.963634 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -43.485 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: 254 Temperature: 1.050000 Total energy: -435.184223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.184223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.303020 (E_RNA) where: Base-Base interactions energy: -296.092 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.006 local terms energy: -139.205126 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -38.273 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: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -429.666123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.666123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.009455 (E_RNA) where: Base-Base interactions energy: -290.072 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.086 local terms energy: -139.851027 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -42.771 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: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -429.555086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.555086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.899071 (E_RNA) where: Base-Base interactions energy: -295.435 where: short stacking energy: -134.101 Base-Backbone interact. energy: 0.165 local terms energy: -134.628782 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -38.857 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: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -388.729164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.729164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.978600 (E_RNA) where: Base-Base interactions energy: -266.257 where: short stacking energy: -115.281 Base-Backbone interact. energy: -0.276 local terms energy: -122.445292 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -370.089377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.089377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.276452 (E_RNA) where: Base-Base interactions energy: -251.712 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.121 local terms energy: -118.444021 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -34.334 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: 254 Temperature: 1.300000 Total energy: -365.132271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.132271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.674658 (E_RNA) where: Base-Base interactions energy: -259.218 where: short stacking energy: -112.173 Base-Backbone interact. energy: 1.347 local terms energy: -107.803365 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -30.380 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: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -361.572515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.572515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.705184 (E_RNA) where: Base-Base interactions energy: -233.703 where: short stacking energy: -108.178 Base-Backbone interact. energy: -0.670 local terms energy: -127.332175 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -483.915717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.915717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.121980 (E_RNA) where: Base-Base interactions energy: -334.016 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.112 local terms energy: -149.994435 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -42.242 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -454.602739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.602739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.830648 (E_RNA) where: Base-Base interactions energy: -313.279 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.234 local terms energy: -141.317062 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -454.523094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.523094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.936368 (E_RNA) where: Base-Base interactions energy: -305.334 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.058 local terms energy: -149.544426 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -448.647841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.647841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.568601 (E_RNA) where: Base-Base interactions energy: -320.305 where: short stacking energy: -134.678 Base-Backbone interact. energy: -0.833 local terms energy: -129.429770 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -382.955639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.955639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.157967 (E_RNA) where: Base-Base interactions energy: -250.361 where: short stacking energy: -117.527 Base-Backbone interact. energy: -0.608 local terms energy: -132.189868 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -419.785096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.785096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.872001 (E_RNA) where: Base-Base interactions energy: -299.050 where: short stacking energy: -142.915 Base-Backbone interact. energy: 0.858 local terms energy: -121.680335 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -379.189611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.189611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.160656 (E_RNA) where: Base-Base interactions energy: -255.689 where: short stacking energy: -115.232 Base-Backbone interact. energy: 0.081 local terms energy: -125.552313 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -400.670560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.670560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.162353 (E_RNA) where: Base-Base interactions energy: -270.874 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.051 local terms energy: -130.237188 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -40.096 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: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -368.257263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.257263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.244489 (E_RNA) where: Base-Base interactions energy: -248.878 where: short stacking energy: -122.165 Base-Backbone interact. energy: 1.392 local terms energy: -122.758069 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -357.446131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.446131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.336576 (E_RNA) where: Base-Base interactions energy: -237.025 where: short stacking energy: -109.801 Base-Backbone interact. energy: -0.018 local terms energy: -123.292861 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -475.940682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.940682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.054192 (E_RNA) where: Base-Base interactions energy: -329.899 where: short stacking energy: -136.233 Base-Backbone interact. energy: -0.044 local terms energy: -146.110873 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -39.513 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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -459.535638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.535638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.040600 (E_RNA) where: Base-Base interactions energy: -316.343 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.468 local terms energy: -143.230016 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -40.482 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -452.205832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.205832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.401636 (E_RNA) where: Base-Base interactions energy: -301.050 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.563 local terms energy: -150.789254 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -443.139634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.139634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.273246 (E_RNA) where: Base-Base interactions energy: -310.250 where: short stacking energy: -141.449 Base-Backbone interact. energy: 1.256 local terms energy: -134.279563 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -431.379874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.379874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.003823 (E_RNA) where: Base-Base interactions energy: -283.533 where: short stacking energy: -141.214 Base-Backbone interact. energy: -0.093 local terms energy: -148.377266 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -47.168 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -390.194472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.194472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.414329 (E_RNA) where: Base-Base interactions energy: -267.944 where: short stacking energy: -118.655 Base-Backbone interact. energy: -0.967 local terms energy: -121.503004 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -417.664877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.664877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.013212 (E_RNA) where: Base-Base interactions energy: -280.044 where: short stacking energy: -127.842 Base-Backbone interact. energy: -0.283 local terms energy: -137.685995 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -39.618 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -377.745529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.745529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.832619 (E_RNA) where: Base-Base interactions energy: -250.659 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.004 local terms energy: -127.170013 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -34.663 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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -370.245499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.245499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.893758 (E_RNA) where: Base-Base interactions energy: -239.627 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.242 local terms energy: -131.024508 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -337.290926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.290926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.861141 (E_RNA) where: Base-Base interactions energy: -227.581 where: short stacking energy: -107.035 Base-Backbone interact. energy: 1.079 local terms energy: -111.359205 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -468.155876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.155876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.328758 (E_RNA) where: Base-Base interactions energy: -318.650 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.518 local terms energy: -149.160351 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -40.264 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -463.591844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.591844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.724827 (E_RNA) where: Base-Base interactions energy: -313.308 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.046 local terms energy: -150.370569 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -44.009 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -436.838302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.838302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.940661 (E_RNA) where: Base-Base interactions energy: -296.386 where: short stacking energy: -131.862 Base-Backbone interact. energy: -0.005 local terms energy: -140.549647 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -40.505 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -451.306921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.306921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.664976 (E_RNA) where: Base-Base interactions energy: -301.277 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.279 local terms energy: -150.109100 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -43.710 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -424.185024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.185024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.718842 (E_RNA) where: Base-Base interactions energy: -293.860 where: short stacking energy: -124.585 Base-Backbone interact. energy: 0.504 local terms energy: -132.363032 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -39.487 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: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -395.354850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.354850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.241431 (E_RNA) where: Base-Base interactions energy: -261.346 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.050 local terms energy: -135.845619 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -388.222209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.222209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.280335 (E_RNA) where: Base-Base interactions energy: -261.669 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.146 local terms energy: -126.465074 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -370.087239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.131737 (E_RNA) where: Base-Base interactions energy: -240.612 where: short stacking energy: -108.853 Base-Backbone interact. energy: -0.821 local terms energy: -128.699479 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -29.484 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -351.289490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.289490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.654556 (E_RNA) where: Base-Base interactions energy: -231.882 where: short stacking energy: -101.167 Base-Backbone interact. energy: -0.886 local terms energy: -119.886631 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -30.308 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -340.546404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.546404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.334083 (E_RNA) where: Base-Base interactions energy: -240.099 where: short stacking energy: -110.745 Base-Backbone interact. energy: -0.041 local terms energy: -102.193451 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -473.089212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.089212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.238477 (E_RNA) where: Base-Base interactions energy: -316.577 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.326 local terms energy: -156.335825 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -44.954 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -465.785772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.785772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.803527 (E_RNA) where: Base-Base interactions energy: -326.274 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.309 local terms energy: -139.220169 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -457.880419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.880419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.103834 (E_RNA) where: Base-Base interactions energy: -316.977 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.597 local terms energy: -140.529851 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -43.830 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -440.679797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.679797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.805190 (E_RNA) where: Base-Base interactions energy: -296.719 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.674 local terms energy: -143.412232 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -44.779 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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -406.524744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.524744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.359489 (E_RNA) where: Base-Base interactions energy: -278.999 where: short stacking energy: -119.996 Base-Backbone interact. energy: -0.109 local terms energy: -128.251066 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -34.580 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: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -388.691844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.691844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.692195 (E_RNA) where: Base-Base interactions energy: -262.791 where: short stacking energy: -113.514 Base-Backbone interact. energy: -0.892 local terms energy: -125.008788 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -374.291159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.291159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.381715 (E_RNA) where: Base-Base interactions energy: -262.132 where: short stacking energy: -122.899 Base-Backbone interact. energy: -0.559 local terms energy: -111.690482 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -383.843029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.843029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.151918 (E_RNA) where: Base-Base interactions energy: -248.029 where: short stacking energy: -125.406 Base-Backbone interact. energy: -0.341 local terms energy: -136.781662 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -35.941 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -355.789103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.789103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.961000 (E_RNA) where: Base-Base interactions energy: -238.450 where: short stacking energy: -112.440 Base-Backbone interact. energy: -1.170 local terms energy: -116.340912 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -343.560716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.560716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.888858 (E_RNA) where: Base-Base interactions energy: -229.024 where: short stacking energy: -99.023 Base-Backbone interact. energy: 1.069 local terms energy: -115.934283 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -30.526 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: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -472.701859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.701859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.975692 (E_RNA) where: Base-Base interactions energy: -318.074 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.700 local terms energy: -154.201262 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -41.726 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: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -461.604303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.604303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.647223 (E_RNA) where: Base-Base interactions energy: -322.721 where: short stacking energy: -137.732 Base-Backbone interact. energy: 0.075 local terms energy: -139.001172 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -446.387524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.387524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.433394 (E_RNA) where: Base-Base interactions energy: -296.857 where: short stacking energy: -147.390 Base-Backbone interact. energy: -0.426 local terms energy: -149.150758 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -40.457 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: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -446.933565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.933565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.112117 (E_RNA) where: Base-Base interactions energy: -316.415 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.011 local terms energy: -132.686405 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -410.184948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.184948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.214493 (E_RNA) where: Base-Base interactions energy: -290.413 where: short stacking energy: -131.758 Base-Backbone interact. energy: 0.191 local terms energy: -124.992811 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -391.218231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.218231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.466838 (E_RNA) where: Base-Base interactions energy: -265.959 where: short stacking energy: -118.978 Base-Backbone interact. energy: 0.052 local terms energy: -126.560253 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -384.220586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.220586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.547205 (E_RNA) where: Base-Base interactions energy: -268.349 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.657 local terms energy: -115.540991 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -29.943 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: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -365.398054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.398054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.873640 (E_RNA) where: Base-Base interactions energy: -236.543 where: short stacking energy: -114.778 Base-Backbone interact. energy: -0.585 local terms energy: -128.746034 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -369.939198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.939198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.170979 (E_RNA) where: Base-Base interactions energy: -257.448 where: short stacking energy: -102.428 Base-Backbone interact. energy: -1.468 local terms energy: -111.254793 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -23.584 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: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -350.318075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.318075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.385797 (E_RNA) where: Base-Base interactions energy: -246.575 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.144 local terms energy: -105.666665 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 2.068 (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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -480.574283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.574283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.626894 (E_RNA) where: Base-Base interactions energy: -329.285 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.434 local terms energy: -150.907608 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -464.087029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.087029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.217015 (E_RNA) where: Base-Base interactions energy: -317.121 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.592 local terms energy: -146.504841 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -39.617 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -463.122937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.122937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.021343 (E_RNA) where: Base-Base interactions energy: -323.863 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.005 local terms energy: -141.154284 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -453.722200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.722200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.973428 (E_RNA) where: Base-Base interactions energy: -302.840 where: short stacking energy: -148.265 Base-Backbone interact. energy: 1.552 local terms energy: -152.684968 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -426.624604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.624604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.131251 (E_RNA) where: Base-Base interactions energy: -285.014 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.281 local terms energy: -141.836495 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -40.698 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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -394.598365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.598365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.893438 (E_RNA) where: Base-Base interactions energy: -263.344 where: short stacking energy: -115.465 Base-Backbone interact. energy: -0.624 local terms energy: -131.925586 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -390.422700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.422700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.240598 (E_RNA) where: Base-Base interactions energy: -272.258 where: short stacking energy: -111.915 Base-Backbone interact. energy: 1.263 local terms energy: -120.245588 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -35.288 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -368.331100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.331100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.314880 (E_RNA) where: Base-Base interactions energy: -245.338 where: short stacking energy: -114.802 Base-Backbone interact. energy: -0.947 local terms energy: -123.030211 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -348.314122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.314122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.100559 (E_RNA) where: Base-Base interactions energy: -229.472 where: short stacking energy: -93.771 Base-Backbone interact. energy: -0.334 local terms energy: -121.294783 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -354.005235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.005235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.691158 (E_RNA) where: Base-Base interactions energy: -234.209 where: short stacking energy: -111.504 Base-Backbone interact. energy: -0.268 local terms energy: -120.214365 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -33.617 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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -468.201131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.201131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.350405 (E_RNA) where: Base-Base interactions energy: -325.348 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.702 local terms energy: -142.300350 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -457.079643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.079643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.239162 (E_RNA) where: Base-Base interactions energy: -316.390 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.027 local terms energy: -141.822848 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -40.893 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -453.973507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.973507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.127347 (E_RNA) where: Base-Base interactions energy: -317.182 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.142 local terms energy: -136.803491 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -37.461 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -433.679154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.679154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.755235 (E_RNA) where: Base-Base interactions energy: -292.871 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.086 local terms energy: -140.798191 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -43.975 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: 261 Temperature: 1.100000 Total energy: -425.083517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.083517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.182972 (E_RNA) where: Base-Base interactions energy: -280.709 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.152 local terms energy: -144.322475 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -41.138 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: 261 Temperature: 1.150000 Total energy: -430.753169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.753169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.125202 (E_RNA) where: Base-Base interactions energy: -291.445 where: short stacking energy: -118.987 Base-Backbone interact. energy: -0.369 local terms energy: -139.311720 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -388.978004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.978004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.470274 (E_RNA) where: Base-Base interactions energy: -269.212 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.099 local terms energy: -120.158874 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -37.974 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: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -382.370279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.370279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.750597 (E_RNA) where: Base-Base interactions energy: -248.281 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.003 local terms energy: -134.466013 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -351.959927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.959927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.323421 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -110.764 Base-Backbone interact. energy: -0.250 local terms energy: -117.444555 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -357.138761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.138761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.647549 (E_RNA) where: Base-Base interactions energy: -231.040 where: short stacking energy: -109.785 Base-Backbone interact. energy: -0.024 local terms energy: -126.583962 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -470.510978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.510978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.626798 (E_RNA) where: Base-Base interactions energy: -324.499 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.010 local terms energy: -148.117884 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -463.584716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.584716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.639042 (E_RNA) where: Base-Base interactions energy: -314.493 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.337 local terms energy: -150.809046 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -438.617789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.617789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.796207 (E_RNA) where: Base-Base interactions energy: -298.860 where: short stacking energy: -131.018 Base-Backbone interact. energy: -0.800 local terms energy: -139.136905 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -442.066218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.066218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.172822 (E_RNA) where: Base-Base interactions energy: -307.419 where: short stacking energy: -135.312 Base-Backbone interact. energy: -0.235 local terms energy: -134.518611 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -39.175 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -441.180835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.180835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.557719 (E_RNA) where: Base-Base interactions energy: -292.365 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.421 local terms energy: -148.771199 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -43.722 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: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -422.454340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.454340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.560389 (E_RNA) where: Base-Base interactions energy: -289.043 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.428 local terms energy: -133.089357 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -389.599840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.599840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.157690 (E_RNA) where: Base-Base interactions energy: -268.813 where: short stacking energy: -124.743 Base-Backbone interact. energy: -0.346 local terms energy: -120.998393 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.053 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: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -372.956603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.956603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.857451 (E_RNA) where: Base-Base interactions energy: -256.141 where: short stacking energy: -118.971 Base-Backbone interact. energy: -0.069 local terms energy: -118.646855 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -33.965 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: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -368.615690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.615690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.178402 (E_RNA) where: Base-Base interactions energy: -244.970 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.229 local terms energy: -123.979490 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -353.822469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.822469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.020869 (E_RNA) where: Base-Base interactions energy: -236.069 where: short stacking energy: -104.434 Base-Backbone interact. energy: -0.367 local terms energy: -117.584195 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -31.790 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: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -474.189894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.189894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.274786 (E_RNA) where: Base-Base interactions energy: -318.414 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.745 local terms energy: -156.116408 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -462.872219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.872219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.989134 (E_RNA) where: Base-Base interactions energy: -312.967 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.001 local terms energy: -151.020781 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -447.942053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.942053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.090397 (E_RNA) where: Base-Base interactions energy: -305.372 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.501 local terms energy: -142.217432 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -440.487196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.487196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.626126 (E_RNA) where: Base-Base interactions energy: -298.698 where: short stacking energy: -141.119 Base-Backbone interact. energy: 0.095 local terms energy: -142.023140 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -430.308825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.308825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.773007 (E_RNA) where: Base-Base interactions energy: -299.382 where: short stacking energy: -123.068 Base-Backbone interact. energy: -0.196 local terms energy: -131.195261 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -35.841 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: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -440.628522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.628522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.049698 (E_RNA) where: Base-Base interactions energy: -306.610 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.225 local terms energy: -134.214668 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -37.431 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: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -397.729943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.729943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.116807 (E_RNA) where: Base-Base interactions energy: -268.928 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.536 local terms energy: -128.653167 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -36.754 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: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -363.758866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.758866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.989376 (E_RNA) where: Base-Base interactions energy: -238.287 where: short stacking energy: -111.022 Base-Backbone interact. energy: 0.275 local terms energy: -125.977228 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -356.297082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.297082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.516100 (E_RNA) where: Base-Base interactions energy: -236.009 where: short stacking energy: -114.231 Base-Backbone interact. energy: -0.227 local terms energy: -120.280096 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -31.054 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -349.692009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.692009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.882395 (E_RNA) where: Base-Base interactions energy: -241.442 where: short stacking energy: -109.995 Base-Backbone interact. energy: 2.033 local terms energy: -111.473688 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -477.164170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.164170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.474545 (E_RNA) where: Base-Base interactions energy: -328.544 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.396 local terms energy: -149.534295 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -468.479333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.479333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.112309 (E_RNA) where: Base-Base interactions energy: -327.432 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.048 local terms energy: -142.631354 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -454.574291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.574291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.699352 (E_RNA) where: Base-Base interactions energy: -306.456 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.002 local terms energy: -148.241404 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -39.336 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -440.032605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.032605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.103217 (E_RNA) where: Base-Base interactions energy: -310.366 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.123 local terms energy: -129.614355 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -435.838935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.838935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.438153 (E_RNA) where: Base-Base interactions energy: -302.735 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.448 local terms energy: -133.255196 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -425.442992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.442992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.933364 (E_RNA) where: Base-Base interactions energy: -296.363 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.429 local terms energy: -129.140714 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -416.902602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.902602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.620867 (E_RNA) where: Base-Base interactions energy: -287.070 where: short stacking energy: -132.867 Base-Backbone interact. energy: 1.925 local terms energy: -132.475833 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -361.907483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.907483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.070744 (E_RNA) where: Base-Base interactions energy: -236.478 where: short stacking energy: -117.304 Base-Backbone interact. energy: 1.451 local terms energy: -127.043868 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -363.268054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.268054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.506710 (E_RNA) where: Base-Base interactions energy: -239.917 where: short stacking energy: -118.141 Base-Backbone interact. energy: -0.437 local terms energy: -123.151760 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -342.295886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.295886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.782501 (E_RNA) where: Base-Base interactions energy: -229.336 where: short stacking energy: -97.267 Base-Backbone interact. energy: 0.081 local terms energy: -113.528002 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -479.507673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.507673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.887048 (E_RNA) where: Base-Base interactions energy: -331.513 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.270 local terms energy: -150.104858 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -47.563 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -457.997840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.997840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.553341 (E_RNA) where: Base-Base interactions energy: -322.229 where: short stacking energy: -150.355 Base-Backbone interact. energy: -0.002 local terms energy: -136.322750 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -47.726 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -453.980423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.980423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.027368 (E_RNA) where: Base-Base interactions energy: -296.996 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.007 local terms energy: -157.023547 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -39.731 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: 265 Temperature: 1.050000 Total energy: -445.109880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.109880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.249974 (E_RNA) where: Base-Base interactions energy: -302.360 where: short stacking energy: -130.603 Base-Backbone interact. energy: -0.682 local terms energy: -142.207820 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -431.283311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.283311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.595568 (E_RNA) where: Base-Base interactions energy: -297.170 where: short stacking energy: -126.975 Base-Backbone interact. energy: -0.155 local terms energy: -135.270651 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -405.713182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.713182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.079748 (E_RNA) where: Base-Base interactions energy: -267.212 where: short stacking energy: -124.894 Base-Backbone interact. energy: 0.537 local terms energy: -139.405094 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -425.437193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.437193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.594679 (E_RNA) where: Base-Base interactions energy: -290.759 where: short stacking energy: -130.713 Base-Backbone interact. energy: -0.096 local terms energy: -134.739591 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -389.533028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.533028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.034370 (E_RNA) where: Base-Base interactions energy: -258.273 where: short stacking energy: -125.804 Base-Backbone interact. energy: -0.303 local terms energy: -131.458508 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -36.588 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -359.155780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.155780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.641128 (E_RNA) where: Base-Base interactions energy: -241.253 where: short stacking energy: -103.493 Base-Backbone interact. energy: -1.177 local terms energy: -117.211720 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -330.879873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.879873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.381364 (E_RNA) where: Base-Base interactions energy: -212.643 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.096 local terms energy: -119.642045 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -31.245 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: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -467.629621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.629621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.644429 (E_RNA) where: Base-Base interactions energy: -318.909 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.577 local terms energy: -150.158584 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -461.641256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.641256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.705361 (E_RNA) where: Base-Base interactions energy: -314.375 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.016 local terms energy: -148.314537 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -42.493 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -449.072689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.072689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.761642 (E_RNA) where: Base-Base interactions energy: -308.038 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.855 local terms energy: -140.868728 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -452.906787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.906787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.238195 (E_RNA) where: Base-Base interactions energy: -317.002 where: short stacking energy: -143.749 Base-Backbone interact. energy: 1.863 local terms energy: -138.099816 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -418.647327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.647327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.939402 (E_RNA) where: Base-Base interactions energy: -282.849 where: short stacking energy: -112.569 Base-Backbone interact. energy: 0.612 local terms energy: -136.702406 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -426.653838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.653838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.928931 (E_RNA) where: Base-Base interactions energy: -301.653 where: short stacking energy: -124.494 Base-Backbone interact. energy: 1.375 local terms energy: -128.650402 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -387.100850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.100850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.671960 (E_RNA) where: Base-Base interactions energy: -266.182 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.030 local terms energy: -123.460002 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -34.457 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: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -409.623612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.623612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.961870 (E_RNA) where: Base-Base interactions energy: -285.073 where: short stacking energy: -126.603 Base-Backbone interact. energy: 0.046 local terms energy: -126.934706 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -377.015035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.015035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.904534 (E_RNA) where: Base-Base interactions energy: -263.729 where: short stacking energy: -122.289 Base-Backbone interact. energy: -0.083 local terms energy: -114.092370 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -372.552589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.552589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.615551 (E_RNA) where: Base-Base interactions energy: -252.325 where: short stacking energy: -112.435 Base-Backbone interact. energy: -0.465 local terms energy: -119.825798 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -477.957120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.957120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.444911 (E_RNA) where: Base-Base interactions energy: -329.056 where: short stacking energy: -151.562 Base-Backbone interact. energy: 0.266 local terms energy: -151.655015 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -465.804138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.804138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.093385 (E_RNA) where: Base-Base interactions energy: -313.749 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.001 local terms energy: -153.343209 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -458.537319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.537319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.789507 (E_RNA) where: Base-Base interactions energy: -313.608 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.008 local terms energy: -145.173273 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -43.905 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: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -440.973993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.973993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.824163 (E_RNA) where: Base-Base interactions energy: -301.965 where: short stacking energy: -135.320 Base-Backbone interact. energy: -1.141 local terms energy: -139.718679 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -36.553 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -415.823652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.823652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.169979 (E_RNA) where: Base-Base interactions energy: -276.008 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.499 local terms energy: -139.663002 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -388.237806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.237806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.353870 (E_RNA) where: Base-Base interactions energy: -260.635 where: short stacking energy: -116.742 Base-Backbone interact. energy: -1.444 local terms energy: -126.274460 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -32.353 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: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -407.099073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.099073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.030046 (E_RNA) where: Base-Base interactions energy: -278.020 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.497 local terms energy: -129.513422 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -373.221287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.221287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.072320 (E_RNA) where: Base-Base interactions energy: -251.330 where: short stacking energy: -103.440 Base-Backbone interact. energy: -0.597 local terms energy: -122.145242 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -30.301 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: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -357.073867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.073867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.267683 (E_RNA) where: Base-Base interactions energy: -247.504 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.152 local terms energy: -109.611618 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -344.166612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.166612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.948873 (E_RNA) where: Base-Base interactions energy: -218.946 where: short stacking energy: -102.362 Base-Backbone interact. energy: -0.402 local terms energy: -125.599952 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -462.646089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.646089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.878938 (E_RNA) where: Base-Base interactions energy: -307.975 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.094 local terms energy: -155.809032 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.711 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: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -460.487097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.487097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.024316 (E_RNA) where: Base-Base interactions energy: -315.068 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.126 local terms energy: -146.829998 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -45.167 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: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -440.340245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.340245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.229124 (E_RNA) where: Base-Base interactions energy: -298.980 where: short stacking energy: -128.992 Base-Backbone interact. energy: -0.078 local terms energy: -142.170848 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -37.392 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: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -445.295358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.295358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.114754 (E_RNA) where: Base-Base interactions energy: -306.726 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.011 local terms energy: -139.378234 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -42.592 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: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -419.650674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.650674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.854415 (E_RNA) where: Base-Base interactions energy: -286.734 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.035 local terms energy: -133.085184 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -39.235 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -380.543786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.543786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.397693 (E_RNA) where: Base-Base interactions energy: -257.814 where: short stacking energy: -109.366 Base-Backbone interact. energy: -0.628 local terms energy: -122.955946 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -28.462 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: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -393.224896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.224896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.651980 (E_RNA) where: Base-Base interactions energy: -271.500 where: short stacking energy: -135.406 Base-Backbone interact. energy: 1.042 local terms energy: -123.193101 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -42.025 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: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -372.533336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.533336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.887462 (E_RNA) where: Base-Base interactions energy: -251.842 where: short stacking energy: -124.427 Base-Backbone interact. energy: -0.095 local terms energy: -120.950167 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -33.362 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: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -367.735089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.735089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.883755 (E_RNA) where: Base-Base interactions energy: -242.059 where: short stacking energy: -115.586 Base-Backbone interact. energy: -0.398 local terms energy: -125.426991 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -39.416 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: 268 Temperature: 1.350000 Total energy: -345.615516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.615516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.874030 (E_RNA) where: Base-Base interactions energy: -234.121 where: short stacking energy: -99.239 Base-Backbone interact. energy: -0.338 local terms energy: -111.414861 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -470.759396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.759396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.282438 (E_RNA) where: Base-Base interactions energy: -325.965 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.486 local terms energy: -145.831710 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -44.857 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: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -457.574266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.574266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.300959 (E_RNA) where: Base-Base interactions energy: -314.493 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.007 local terms energy: -143.801492 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -43.041 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: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -452.830708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.830708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.955775 (E_RNA) where: Base-Base interactions energy: -316.770 where: short stacking energy: -135.697 Base-Backbone interact. energy: -1.026 local terms energy: -135.160380 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -38.087 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -445.894204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.894204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.052812 (E_RNA) where: Base-Base interactions energy: -302.358 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.246 local terms energy: -143.448685 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -431.024655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.024655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.511152 (E_RNA) where: Base-Base interactions energy: -298.618 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.218 local terms energy: -133.675709 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -381.927996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.927996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.358745 (E_RNA) where: Base-Base interactions energy: -247.377 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.445 local terms energy: -134.536474 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -37.931 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -358.146096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.146096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.912168 (E_RNA) where: Base-Base interactions energy: -246.829 where: short stacking energy: -107.801 Base-Backbone interact. energy: -0.314 local terms energy: -111.769140 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -353.448796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.448796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.678945 (E_RNA) where: Base-Base interactions energy: -242.920 where: short stacking energy: -110.978 Base-Backbone interact. energy: -0.164 local terms energy: -110.594201 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -31.477 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: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -359.655648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.655648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.631855 (E_RNA) where: Base-Base interactions energy: -235.322 where: short stacking energy: -112.165 Base-Backbone interact. energy: 0.377 local terms energy: -127.687282 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -357.095054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.095054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.858204 (E_RNA) where: Base-Base interactions energy: -242.554 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.903 local terms energy: -115.401319 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -35.031 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: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -480.378458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.378458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.955387 (E_RNA) where: Base-Base interactions energy: -328.639 where: short stacking energy: -145.712 Base-Backbone interact. energy: -0.340 local terms energy: -152.976018 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -47.431 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -459.611040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.611040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.660376 (E_RNA) where: Base-Base interactions energy: -308.366 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.046 local terms energy: -151.248760 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -43.358 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -456.493712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.493712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.524557 (E_RNA) where: Base-Base interactions energy: -312.590 where: short stacking energy: -125.472 Base-Backbone interact. energy: -0.437 local terms energy: -143.497568 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -439.216490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.216490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.368258 (E_RNA) where: Base-Base interactions energy: -292.890 where: short stacking energy: -133.030 Base-Backbone interact. energy: -0.042 local terms energy: -146.436039 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -396.646085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.646085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.918796 (E_RNA) where: Base-Base interactions energy: -269.758 where: short stacking energy: -121.065 Base-Backbone interact. energy: -0.804 local terms energy: -126.356747 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -30.871 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: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -413.428279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.428279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.635914 (E_RNA) where: Base-Base interactions energy: -278.114 where: short stacking energy: -127.498 Base-Backbone interact. energy: 1.279 local terms energy: -136.800991 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -387.020118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.020118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.107243 (E_RNA) where: Base-Base interactions energy: -256.643 where: short stacking energy: -121.010 Base-Backbone interact. energy: -0.156 local terms energy: -130.308156 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -34.221 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: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -369.980754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.980754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.395021 (E_RNA) where: Base-Base interactions energy: -244.180 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.063 local terms energy: -127.151767 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -366.362499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.176975 (E_RNA) where: Base-Base interactions energy: -253.745 where: short stacking energy: -117.131 Base-Backbone interact. energy: 3.655 local terms energy: -117.087488 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -334.518946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.518946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.934352 (E_RNA) where: Base-Base interactions energy: -210.561 where: short stacking energy: -95.803 Base-Backbone interact. energy: -0.146 local terms energy: -124.226999 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -460.257819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.257819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.354107 (E_RNA) where: Base-Base interactions energy: -319.358 where: short stacking energy: -144.373 Base-Backbone interact. energy: -0.242 local terms energy: -140.754793 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -41.516 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -457.210994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.210994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.344217 (E_RNA) where: Base-Base interactions energy: -309.503 where: short stacking energy: -141.184 Base-Backbone interact. energy: 0.936 local terms energy: -148.777167 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -445.920916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.920916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.608392 (E_RNA) where: Base-Base interactions energy: -319.893 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.130 local terms energy: -127.585470 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -437.509472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.509472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.620252 (E_RNA) where: Base-Base interactions energy: -296.129 where: short stacking energy: -132.279 Base-Backbone interact. energy: -0.000 local terms energy: -141.490547 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -42.323 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -406.323397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.323397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.422190 (E_RNA) where: Base-Base interactions energy: -277.774 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.336 local terms energy: -128.312118 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -27.736 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: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -395.858182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.858182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.219229 (E_RNA) where: Base-Base interactions energy: -269.165 where: short stacking energy: -119.488 Base-Backbone interact. energy: -0.250 local terms energy: -127.804967 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -33.907 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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -411.480509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.480509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.411259 (E_RNA) where: Base-Base interactions energy: -276.738 where: short stacking energy: -133.962 Base-Backbone interact. energy: -0.064 local terms energy: -137.608681 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -365.879228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.879228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.177082 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.130 local terms energy: -117.315280 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -34.020 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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -342.019782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.019782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.827491 (E_RNA) where: Base-Base interactions energy: -223.357 where: short stacking energy: -111.496 Base-Backbone interact. energy: -1.084 local terms energy: -118.386721 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -33.103 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -334.379376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.379376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.836380 (E_RNA) where: Base-Base interactions energy: -215.283 where: short stacking energy: -95.207 Base-Backbone interact. energy: -0.309 local terms energy: -119.244353 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -30.780 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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -466.834852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.834852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.948112 (E_RNA) where: Base-Base interactions energy: -319.371 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.667 local terms energy: -146.909991 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -40.626 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -471.780833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.780833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.810089 (E_RNA) where: Base-Base interactions energy: -326.134 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.016 local terms energy: -145.660606 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -43.867 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -450.552017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.552017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.770961 (E_RNA) where: Base-Base interactions energy: -313.115 where: short stacking energy: -134.919 Base-Backbone interact. energy: -0.218 local terms energy: -137.438626 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -39.615 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: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -454.134730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.134730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.248064 (E_RNA) where: Base-Base interactions energy: -316.514 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.182 local terms energy: -137.552026 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -420.802331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.802331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.946040 (E_RNA) where: Base-Base interactions energy: -291.089 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.301 local terms energy: -129.556315 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -380.021946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.021946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.531019 (E_RNA) where: Base-Base interactions energy: -262.132 where: short stacking energy: -120.685 Base-Backbone interact. energy: 0.043 local terms energy: -119.442218 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -370.694425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.694425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.902608 (E_RNA) where: Base-Base interactions energy: -255.173 where: short stacking energy: -113.783 Base-Backbone interact. energy: 1.030 local terms energy: -116.759984 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -378.999454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.999454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.009023 (E_RNA) where: Base-Base interactions energy: -265.355 where: short stacking energy: -116.412 Base-Backbone interact. energy: 0.404 local terms energy: -117.058557 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -376.044318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.044318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.697077 (E_RNA) where: Base-Base interactions energy: -256.981 where: short stacking energy: -124.471 Base-Backbone interact. energy: -0.032 local terms energy: -122.683919 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -363.761264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.761264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.073231 (E_RNA) where: Base-Base interactions energy: -249.303 where: short stacking energy: -109.132 Base-Backbone interact. energy: -0.100 local terms energy: -114.669968 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -28.661 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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -458.539721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.539721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.606486 (E_RNA) where: Base-Base interactions energy: -325.761 where: short stacking energy: -139.282 Base-Backbone interact. energy: -1.025 local terms energy: -131.820336 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -38.948 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -462.681503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.681503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.738919 (E_RNA) where: Base-Base interactions energy: -326.041 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.568 local terms energy: -136.129752 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -38.515 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -456.123745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.123745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.256556 (E_RNA) where: Base-Base interactions energy: -299.904 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.063 local terms energy: -156.289885 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -428.135740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.135740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.313996 (E_RNA) where: Base-Base interactions energy: -293.779 where: short stacking energy: -133.730 Base-Backbone interact. energy: -0.317 local terms energy: -134.217400 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -34.174 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: 273 Temperature: 1.100000 Total energy: -439.328125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.328125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.605410 (E_RNA) where: Base-Base interactions energy: -307.927 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.415 local terms energy: -131.263815 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -398.991416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.991416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.632433 (E_RNA) where: Base-Base interactions energy: -274.446 where: short stacking energy: -124.257 Base-Backbone interact. energy: -0.365 local terms energy: -124.821164 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -379.493066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.493066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.847569 (E_RNA) where: Base-Base interactions energy: -251.330 where: short stacking energy: -115.978 Base-Backbone interact. energy: -0.053 local terms energy: -128.463832 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -380.549560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.549560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.435153 (E_RNA) where: Base-Base interactions energy: -250.636 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.024 local terms energy: -131.775774 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -38.079 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -374.026070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.026070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.635156 (E_RNA) where: Base-Base interactions energy: -268.250 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.018 local terms energy: -106.367127 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -359.149335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.149335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.615811 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -106.078 Base-Backbone interact. energy: 2.812 local terms energy: -116.800218 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -462.030310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.030310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.034710 (E_RNA) where: Base-Base interactions energy: -319.391 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.077 local terms energy: -142.566638 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -38.893 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -468.936256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.936256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.936256 (E_RNA) where: Base-Base interactions energy: -330.506 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.581 local terms energy: -137.848485 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -451.711744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.711744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.835100 (E_RNA) where: Base-Base interactions energy: -307.633 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.510 local terms energy: -143.691724 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -413.216694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.216694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.318110 (E_RNA) where: Base-Base interactions energy: -289.843 where: short stacking energy: -116.535 Base-Backbone interact. energy: 0.226 local terms energy: -124.701536 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -417.506428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.506428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.998739 (E_RNA) where: Base-Base interactions energy: -287.242 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.464 local terms energy: -130.292640 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -34.689 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -437.385544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.385544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.664520 (E_RNA) where: Base-Base interactions energy: -308.479 where: short stacking energy: -126.630 Base-Backbone interact. energy: -0.231 local terms energy: -128.954780 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -36.148 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: 274 Temperature: 1.200000 Total energy: -406.881011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.881011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.968636 (E_RNA) where: Base-Base interactions energy: -276.357 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.267 local terms energy: -131.344033 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -37.913 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: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -372.903501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.903501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.983656 (E_RNA) where: Base-Base interactions energy: -258.858 where: short stacking energy: -113.268 Base-Backbone interact. energy: 0.754 local terms energy: -114.879898 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -401.121861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.121861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.601346 (E_RNA) where: Base-Base interactions energy: -272.033 where: short stacking energy: -118.264 Base-Backbone interact. energy: -0.760 local terms energy: -129.807729 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -348.395454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.395454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.805862 (E_RNA) where: Base-Base interactions energy: -234.371 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.663 local terms energy: -113.770970 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -26.130 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: 275 Temperature: 0.900000 Total energy: -469.803590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.803590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.898456 (E_RNA) where: Base-Base interactions energy: -328.278 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.021 local terms energy: -141.599421 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -41.562 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -457.091502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.091502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.396008 (E_RNA) where: Base-Base interactions energy: -310.947 where: short stacking energy: -128.641 Base-Backbone interact. energy: -0.240 local terms energy: -146.209219 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -35.350 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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -455.505020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.505020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.569193 (E_RNA) where: Base-Base interactions energy: -315.886 where: short stacking energy: -131.838 Base-Backbone interact. energy: -0.186 local terms energy: -139.496937 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -37.887 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -434.219596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.219596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.308233 (E_RNA) where: Base-Base interactions energy: -289.506 where: short stacking energy: -129.281 Base-Backbone interact. energy: -0.360 local terms energy: -144.441705 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -37.459 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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -418.806235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.806235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.079385 (E_RNA) where: Base-Base interactions energy: -286.188 where: short stacking energy: -136.079 Base-Backbone interact. energy: -0.611 local terms energy: -132.280290 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.948 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: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -431.334972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.334972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.013539 (E_RNA) where: Base-Base interactions energy: -286.480 where: short stacking energy: -128.571 Base-Backbone interact. energy: -0.005 local terms energy: -145.528633 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -371.437333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.437333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.043129 (E_RNA) where: Base-Base interactions energy: -262.488 where: short stacking energy: -113.490 Base-Backbone interact. energy: -0.785 local terms energy: -108.770158 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -33.480 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -404.580203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.580203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.534976 (E_RNA) where: Base-Base interactions energy: -283.061 where: short stacking energy: -123.609 Base-Backbone interact. energy: -1.031 local terms energy: -121.443352 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -36.260 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: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -369.258215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.258215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.557320 (E_RNA) where: Base-Base interactions energy: -254.128 where: short stacking energy: -116.250 Base-Backbone interact. energy: -0.043 local terms energy: -115.386637 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -33.929 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: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -350.153945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.153945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.718079 (E_RNA) where: Base-Base interactions energy: -242.836 where: short stacking energy: -105.681 Base-Backbone interact. energy: -0.136 local terms energy: -107.745748 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -470.854340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.854340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.934910 (E_RNA) where: Base-Base interactions energy: -331.076 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.033 local terms energy: -139.825047 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -467.985571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.985571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.231643 (E_RNA) where: Base-Base interactions energy: -319.963 where: short stacking energy: -131.510 Base-Backbone interact. energy: 0.234 local terms energy: -148.502419 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -40.740 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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -452.314314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.314314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.437724 (E_RNA) where: Base-Base interactions energy: -314.590 where: short stacking energy: -138.227 Base-Backbone interact. energy: -1.172 local terms energy: -136.675712 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -447.519772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.519772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.587249 (E_RNA) where: Base-Base interactions energy: -293.267 where: short stacking energy: -127.672 Base-Backbone interact. energy: -0.777 local terms energy: -153.542828 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -440.167831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.167831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.373100 (E_RNA) where: Base-Base interactions energy: -307.806 where: short stacking energy: -149.605 Base-Backbone interact. energy: 0.638 local terms energy: -133.204521 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -39.856 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: 276 Temperature: 1.150000 Total energy: -422.212722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.212722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.411255 (E_RNA) where: Base-Base interactions energy: -289.713 where: short stacking energy: -124.113 Base-Backbone interact. energy: -0.207 local terms energy: -132.490662 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -382.193608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.193608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.465823 (E_RNA) where: Base-Base interactions energy: -256.314 where: short stacking energy: -125.849 Base-Backbone interact. energy: -0.007 local terms energy: -129.144329 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 3.272 (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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -398.442157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.642562 (E_RNA) where: Base-Base interactions energy: -273.195 where: short stacking energy: -110.120 Base-Backbone interact. energy: 0.895 local terms energy: -127.342830 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -31.070 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: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -358.296771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.296771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.169988 (E_RNA) where: Base-Base interactions energy: -232.890 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.137 local terms energy: -126.143302 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -339.982412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.982412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.476712 (E_RNA) where: Base-Base interactions energy: -230.413 where: short stacking energy: -108.131 Base-Backbone interact. energy: -0.773 local terms energy: -109.290938 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -473.310383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.310383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.629598 (E_RNA) where: Base-Base interactions energy: -322.279 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.007 local terms energy: -151.343437 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -45.620 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: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -446.912054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.912054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.389124 (E_RNA) where: Base-Base interactions energy: -315.550 where: short stacking energy: -133.826 Base-Backbone interact. energy: -0.957 local terms energy: -130.882695 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -36.155 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -448.107378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.107378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.412853 (E_RNA) where: Base-Base interactions energy: -314.669 where: short stacking energy: -125.389 Base-Backbone interact. energy: 1.084 local terms energy: -134.828296 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -35.265 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: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -442.921458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.921458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.041161 (E_RNA) where: Base-Base interactions energy: -293.080 where: short stacking energy: -137.876 Base-Backbone interact. energy: 0.732 local terms energy: -150.692576 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -408.849629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.849629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.967129 (E_RNA) where: Base-Base interactions energy: -282.985 where: short stacking energy: -127.053 Base-Backbone interact. energy: -0.346 local terms energy: -125.636697 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -32.738 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: 277 Temperature: 1.150000 Total energy: -424.572417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.572417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.049523 (E_RNA) where: Base-Base interactions energy: -292.996 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.196 local terms energy: -131.858242 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -38.908 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -385.254457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.254457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.844543 (E_RNA) where: Base-Base interactions energy: -263.842 where: short stacking energy: -120.007 Base-Backbone interact. energy: -0.521 local terms energy: -121.482020 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -36.832 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: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -381.569067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.569067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.098754 (E_RNA) where: Base-Base interactions energy: -277.823 where: short stacking energy: -122.245 Base-Backbone interact. energy: -0.570 local terms energy: -103.706203 where: bonds (distance) C4'-P energy: -8.378 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -31.981 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: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -355.513348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.513348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.146598 (E_RNA) where: Base-Base interactions energy: -231.734 where: short stacking energy: -105.939 Base-Backbone interact. energy: -1.010 local terms energy: -123.402226 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -354.625842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.625842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.305962 (E_RNA) where: Base-Base interactions energy: -242.493 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.172 local terms energy: -112.640994 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -34.816 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: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -478.453381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.453381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.815073 (E_RNA) where: Base-Base interactions energy: -330.316 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.185 local terms energy: -148.314403 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -462.444362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.444362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.803616 (E_RNA) where: Base-Base interactions energy: -317.700 where: short stacking energy: -140.255 Base-Backbone interact. energy: -0.043 local terms energy: -145.060448 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -39.409 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: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -446.716256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.716256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.817825 (E_RNA) where: Base-Base interactions energy: -302.934 where: short stacking energy: -145.687 Base-Backbone interact. energy: -0.478 local terms energy: -143.405693 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -41.752 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -458.159015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.159015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.630717 (E_RNA) where: Base-Base interactions energy: -318.737 where: short stacking energy: -133.499 Base-Backbone interact. energy: -0.138 local terms energy: -139.755583 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -35.610 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -420.652171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.652171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.734306 (E_RNA) where: Base-Base interactions energy: -282.686 where: short stacking energy: -127.078 Base-Backbone interact. energy: -0.456 local terms energy: -137.592137 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -392.306026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.306026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.430752 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -116.348 Base-Backbone interact. energy: -0.209 local terms energy: -124.327986 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -373.589142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.589142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.753229 (E_RNA) where: Base-Base interactions energy: -253.243 where: short stacking energy: -123.861 Base-Backbone interact. energy: 0.445 local terms energy: -120.955361 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -352.774019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.774019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.134537 (E_RNA) where: Base-Base interactions energy: -229.410 where: short stacking energy: -108.863 Base-Backbone interact. energy: -0.644 local terms energy: -123.080522 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -31.654 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -353.614131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.614131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.936925 (E_RNA) where: Base-Base interactions energy: -249.169 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.823 local terms energy: -105.944548 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -353.899641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.899641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.368383 (E_RNA) where: Base-Base interactions energy: -232.408 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.223 local terms energy: -121.737801 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -467.766355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.766355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.834799 (E_RNA) where: Base-Base interactions energy: -332.459 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.201 local terms energy: -135.174814 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -36.744 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: 279 Temperature: 0.950000 Total energy: -455.936758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.936758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.002296 (E_RNA) where: Base-Base interactions energy: -312.911 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.205 local terms energy: -142.886027 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -453.816222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.816222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.089205 (E_RNA) where: Base-Base interactions energy: -301.230 where: short stacking energy: -143.113 Base-Backbone interact. energy: 0.358 local terms energy: -153.217676 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -434.573332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.573332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.157742 (E_RNA) where: Base-Base interactions energy: -297.300 where: short stacking energy: -118.375 Base-Backbone interact. energy: 0.602 local terms energy: -139.459963 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -33.729 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: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -429.932064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.932064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.191871 (E_RNA) where: Base-Base interactions energy: -299.709 where: short stacking energy: -125.262 Base-Backbone interact. energy: -0.595 local terms energy: -129.888112 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -36.895 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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -398.382338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.382338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.646695 (E_RNA) where: Base-Base interactions energy: -278.963 where: short stacking energy: -124.350 Base-Backbone interact. energy: -0.392 local terms energy: -121.291612 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -390.302719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.302719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.497559 (E_RNA) where: Base-Base interactions energy: -270.656 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.667 local terms energy: -119.175240 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -386.610406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.610406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.046104 (E_RNA) where: Base-Base interactions energy: -274.204 where: short stacking energy: -120.647 Base-Backbone interact. energy: 1.849 local terms energy: -114.691128 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -359.012206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.012206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.359139 (E_RNA) where: Base-Base interactions energy: -241.547 where: short stacking energy: -106.365 Base-Backbone interact. energy: -0.108 local terms energy: -119.704263 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -346.654991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.654991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.952473 (E_RNA) where: Base-Base interactions energy: -220.606 where: short stacking energy: -103.393 Base-Backbone interact. energy: -0.046 local terms energy: -127.300542 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -461.933208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.933208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.256331 (E_RNA) where: Base-Base interactions energy: -304.632 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.002 local terms energy: -157.622135 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -46.793 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: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -466.641416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.641416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.721906 (E_RNA) where: Base-Base interactions energy: -323.416 where: short stacking energy: -134.666 Base-Backbone interact. energy: -0.476 local terms energy: -142.830180 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -38.330 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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -456.134418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.134418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.386237 (E_RNA) where: Base-Base interactions energy: -306.632 where: short stacking energy: -143.784 Base-Backbone interact. energy: -0.099 local terms energy: -149.654445 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -43.555 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: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -423.804931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.804931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.933233 (E_RNA) where: Base-Base interactions energy: -282.236 where: short stacking energy: -132.786 Base-Backbone interact. energy: 0.067 local terms energy: -141.764036 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -422.558427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.558427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.735145 (E_RNA) where: Base-Base interactions energy: -291.684 where: short stacking energy: -126.626 Base-Backbone interact. energy: -0.307 local terms energy: -130.743650 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -35.294 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: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -416.612675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.612675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.731116 (E_RNA) where: Base-Base interactions energy: -274.786 where: short stacking energy: -126.416 Base-Backbone interact. energy: -0.869 local terms energy: -141.076556 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -35.229 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: 280 Temperature: 1.200000 Total energy: -379.392683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.392683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.966823 (E_RNA) where: Base-Base interactions energy: -258.047 where: short stacking energy: -114.110 Base-Backbone interact. energy: -0.148 local terms energy: -121.771104 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -35.009 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -386.467637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.467637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.002358 (E_RNA) where: Base-Base interactions energy: -259.519 where: short stacking energy: -124.328 Base-Backbone interact. energy: -0.097 local terms energy: -127.387135 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -345.186805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.186805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.494335 (E_RNA) where: Base-Base interactions energy: -237.971 where: short stacking energy: -114.806 Base-Backbone interact. energy: -0.009 local terms energy: -107.514629 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -351.569079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.569079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.706985 (E_RNA) where: Base-Base interactions energy: -239.111 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.024 local terms energy: -112.571693 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -474.652467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.652467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.851425 (E_RNA) where: Base-Base interactions energy: -326.900 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.377 local terms energy: -147.574350 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -43.587 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: 281 Temperature: 0.950000 Total energy: -463.844792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.844792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.040608 (E_RNA) where: Base-Base interactions energy: -322.091 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.182 local terms energy: -141.767443 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -466.904302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.904302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.077298 (E_RNA) where: Base-Base interactions energy: -317.379 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.580 local terms energy: -149.118307 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -434.225938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.225938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.078945 (E_RNA) where: Base-Base interactions energy: -292.863 where: short stacking energy: -137.846 Base-Backbone interact. energy: -0.009 local terms energy: -142.206601 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -43.939 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -440.165243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.165243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.937268 (E_RNA) where: Base-Base interactions energy: -310.906 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.423 local terms energy: -129.609249 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -424.656881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.656881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.695876 (E_RNA) where: Base-Base interactions energy: -289.593 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.738 local terms energy: -134.365070 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -382.046925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.046925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.201641 (E_RNA) where: Base-Base interactions energy: -264.838 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.148 local terms energy: -118.215535 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -358.383560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.383560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.542298 (E_RNA) where: Base-Base interactions energy: -231.407 where: short stacking energy: -101.177 Base-Backbone interact. energy: 0.160 local terms energy: -127.295287 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -33.069 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: 281 Temperature: 1.300000 Total energy: -377.739612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.739612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.119809 (E_RNA) where: Base-Base interactions energy: -267.954 where: short stacking energy: -124.279 Base-Backbone interact. energy: -0.103 local terms energy: -110.062956 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -330.978556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.978556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.514339 (E_RNA) where: Base-Base interactions energy: -211.832 where: short stacking energy: -98.662 Base-Backbone interact. energy: 0.270 local terms energy: -119.952886 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -471.014866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.014866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.131613 (E_RNA) where: Base-Base interactions energy: -336.254 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.397 local terms energy: -134.480629 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -34.450 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: 282 Temperature: 0.950000 Total energy: -460.831827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.831827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.939652 (E_RNA) where: Base-Base interactions energy: -315.140 where: short stacking energy: -127.887 Base-Backbone interact. energy: -0.553 local terms energy: -145.247185 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -458.003283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.003283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.041526 (E_RNA) where: Base-Base interactions energy: -315.651 where: short stacking energy: -139.220 Base-Backbone interact. energy: -0.103 local terms energy: -142.287528 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -37.838 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: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -446.217355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.217355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.450730 (E_RNA) where: Base-Base interactions energy: -313.269 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.002 local terms energy: -133.179316 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -408.022427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.022427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.994680 (E_RNA) where: Base-Base interactions energy: -268.374 where: short stacking energy: -123.347 Base-Backbone interact. energy: 0.202 local terms energy: -140.822542 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -37.396 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -420.693711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.693711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.862752 (E_RNA) where: Base-Base interactions energy: -299.880 where: short stacking energy: -122.065 Base-Backbone interact. energy: 0.062 local terms energy: -121.044914 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -35.234 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -383.724400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.724400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.886028 (E_RNA) where: Base-Base interactions energy: -259.227 where: short stacking energy: -120.238 Base-Backbone interact. energy: 0.119 local terms energy: -124.777473 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -33.414 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: 282 Temperature: 1.250000 Total energy: -378.550170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.550170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.668562 (E_RNA) where: Base-Base interactions energy: -247.110 where: short stacking energy: -116.519 Base-Backbone interact. energy: -2.161 local terms energy: -129.397632 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -32.147 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -391.531189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.531189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.643688 (E_RNA) where: Base-Base interactions energy: -280.174 where: short stacking energy: -121.825 Base-Backbone interact. energy: -1.567 local terms energy: -111.902878 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -348.476716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.476716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.003242 (E_RNA) where: Base-Base interactions energy: -235.460 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.171 local terms energy: -113.372285 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -25.365 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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -470.771170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.771170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.079431 (E_RNA) where: Base-Base interactions energy: -327.070 where: short stacking energy: -139.195 Base-Backbone interact. energy: 0.722 local terms energy: -144.731602 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -37.225 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -469.047412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.047412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.209669 (E_RNA) where: Base-Base interactions energy: -318.294 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.908 local terms energy: -150.007369 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -446.217321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.217321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.256405 (E_RNA) where: Base-Base interactions energy: -313.442 where: short stacking energy: -130.143 Base-Backbone interact. energy: -1.010 local terms energy: -131.804489 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -37.661 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -443.934967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.934967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.942051 (E_RNA) where: Base-Base interactions energy: -309.825 where: short stacking energy: -139.883 Base-Backbone interact. energy: -0.580 local terms energy: -133.536897 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -414.617006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.617006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.820323 (E_RNA) where: Base-Base interactions energy: -276.889 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.542 local terms energy: -138.389146 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -393.361926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.361926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.857439 (E_RNA) where: Base-Base interactions energy: -261.624 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.119 local terms energy: -132.114064 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -402.014580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.014580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.481794 (E_RNA) where: Base-Base interactions energy: -279.202 where: short stacking energy: -129.033 Base-Backbone interact. energy: -0.019 local terms energy: -123.261211 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -36.617 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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -383.718217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.718217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.826267 (E_RNA) where: Base-Base interactions energy: -254.045 where: short stacking energy: -117.644 Base-Backbone interact. energy: -0.301 local terms energy: -130.480397 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -36.644 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: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -345.685580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.685580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.131586 (E_RNA) where: Base-Base interactions energy: -248.711 where: short stacking energy: -112.982 Base-Backbone interact. energy: 2.076 local terms energy: -99.496467 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -364.907869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.907869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.345025 (E_RNA) where: Base-Base interactions energy: -243.191 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.101 local terms energy: -124.053482 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -470.152751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.152751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.243910 (E_RNA) where: Base-Base interactions energy: -322.083 where: short stacking energy: -143.784 Base-Backbone interact. energy: -1.870 local terms energy: -146.290839 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -38.448 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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -466.626121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.626121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.847921 (E_RNA) where: Base-Base interactions energy: -324.191 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.249 local terms energy: -142.407853 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -453.392920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.392920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.439059 (E_RNA) where: Base-Base interactions energy: -309.418 where: short stacking energy: -127.617 Base-Backbone interact. energy: -1.263 local terms energy: -142.757554 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -40.957 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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -428.069604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.069604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.431878 (E_RNA) where: Base-Base interactions energy: -295.507 where: short stacking energy: -131.806 Base-Backbone interact. energy: 0.945 local terms energy: -133.869477 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -35.581 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -398.354442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.354442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.655807 (E_RNA) where: Base-Base interactions energy: -267.805 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.153 local terms energy: -130.696913 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -34.829 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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -389.712203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.712203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.995499 (E_RNA) where: Base-Base interactions energy: -268.284 where: short stacking energy: -128.686 Base-Backbone interact. energy: -0.190 local terms energy: -121.521723 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -30.771 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -407.452434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.452434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.578719 (E_RNA) where: Base-Base interactions energy: -279.150 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.072 local terms energy: -128.357284 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -37.974 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: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -369.341108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.341108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.863707 (E_RNA) where: Base-Base interactions energy: -247.503 where: short stacking energy: -117.221 Base-Backbone interact. energy: 0.486 local terms energy: -122.846545 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -38.090 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: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -370.044139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.044139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.381322 (E_RNA) where: Base-Base interactions energy: -240.187 where: short stacking energy: -108.030 Base-Backbone interact. energy: 1.065 local terms energy: -131.259405 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -342.969749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.969749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.744399 (E_RNA) where: Base-Base interactions energy: -231.028 where: short stacking energy: -106.198 Base-Backbone interact. energy: -0.030 local terms energy: -113.686945 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -32.321 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: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -466.738299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.738299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.882849 (E_RNA) where: Base-Base interactions energy: -320.778 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.311 local terms energy: -145.793597 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -448.717055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.717055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.020258 (E_RNA) where: Base-Base interactions energy: -305.675 where: short stacking energy: -125.182 Base-Backbone interact. energy: -0.653 local terms energy: -142.691855 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -466.887843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.887843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.079064 (E_RNA) where: Base-Base interactions energy: -313.587 where: short stacking energy: -133.848 Base-Backbone interact. energy: 0.956 local terms energy: -154.448243 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -450.542399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.542399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.731346 (E_RNA) where: Base-Base interactions energy: -307.130 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.223 local terms energy: -143.378421 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -44.520 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -397.466209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.466209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.725596 (E_RNA) where: Base-Base interactions energy: -271.882 where: short stacking energy: -134.578 Base-Backbone interact. energy: -0.051 local terms energy: -125.792873 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -36.994 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: 285 Temperature: 1.150000 Total energy: -402.085342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.085342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.432702 (E_RNA) where: Base-Base interactions energy: -264.633 where: short stacking energy: -128.259 Base-Backbone interact. energy: -0.211 local terms energy: -137.588544 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -418.325455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.325455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.478918 (E_RNA) where: Base-Base interactions energy: -271.206 where: short stacking energy: -125.110 Base-Backbone interact. energy: -0.324 local terms energy: -146.948630 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -42.373 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: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -367.086099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.086099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.261543 (E_RNA) where: Base-Base interactions energy: -234.178 where: short stacking energy: -110.545 Base-Backbone interact. energy: -0.576 local terms energy: -132.507514 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -384.503762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.503762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.535288 (E_RNA) where: Base-Base interactions energy: -263.723 where: short stacking energy: -113.591 Base-Backbone interact. energy: -0.732 local terms energy: -122.080511 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -371.190514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.190514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.396711 (E_RNA) where: Base-Base interactions energy: -252.293 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.271 local terms energy: -118.832903 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -465.007577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.007577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.058214 (E_RNA) where: Base-Base interactions energy: -330.958 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.607 local terms energy: -133.493882 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -38.320 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -473.553474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.553474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.639346 (E_RNA) where: Base-Base interactions energy: -323.956 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.235 local terms energy: -149.448108 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -37.400 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -454.750545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.750545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.840082 (E_RNA) where: Base-Base interactions energy: -311.345 where: short stacking energy: -145.784 Base-Backbone interact. energy: -0.187 local terms energy: -143.307520 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -42.723 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -458.303469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.303469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.428451 (E_RNA) where: Base-Base interactions energy: -318.470 where: short stacking energy: -141.967 Base-Backbone interact. energy: 0.422 local terms energy: -140.381048 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -40.207 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -422.351213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.351213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.557099 (E_RNA) where: Base-Base interactions energy: -284.741 where: short stacking energy: -128.068 Base-Backbone interact. energy: -0.137 local terms energy: -137.679229 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -39.710 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: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -398.831436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.831436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.111927 (E_RNA) where: Base-Base interactions energy: -263.110 where: short stacking energy: -119.783 Base-Backbone interact. energy: -0.605 local terms energy: -136.396983 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -33.251 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: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -407.651369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.651369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.321544 (E_RNA) where: Base-Base interactions energy: -277.386 where: short stacking energy: -137.697 Base-Backbone interact. energy: 0.268 local terms energy: -131.203356 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -380.617313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.617313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.887927 (E_RNA) where: Base-Base interactions energy: -251.782 where: short stacking energy: -122.155 Base-Backbone interact. energy: -1.010 local terms energy: -129.095364 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -32.164 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -335.356348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.356348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.317518 (E_RNA) where: Base-Base interactions energy: -230.831 where: short stacking energy: -100.289 Base-Backbone interact. energy: -0.648 local terms energy: -104.837880 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -22.329 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: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -362.158145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.158145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.824020 (E_RNA) where: Base-Base interactions energy: -242.029 where: short stacking energy: -112.400 Base-Backbone interact. energy: -0.299 local terms energy: -121.495105 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -37.232 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: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -460.446281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.446281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.596232 (E_RNA) where: Base-Base interactions energy: -308.120 where: short stacking energy: -137.674 Base-Backbone interact. energy: -1.394 local terms energy: -151.081557 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -40.884 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: 287 Temperature: 0.950000 Total energy: -459.463684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.463684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.846962 (E_RNA) where: Base-Base interactions energy: -324.269 where: short stacking energy: -133.602 Base-Backbone interact. energy: 0.537 local terms energy: -136.114436 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -36.155 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: 287 Temperature: 1.000000 Total energy: -441.696027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.696027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.735274 (E_RNA) where: Base-Base interactions energy: -296.292 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.278 local terms energy: -145.165413 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -41.300 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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -455.693744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.693744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.705012 (E_RNA) where: Base-Base interactions energy: -307.593 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.236 local terms energy: -147.875806 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -455.469196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.469196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.667257 (E_RNA) where: Base-Base interactions energy: -316.934 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.135 local terms energy: -138.598279 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -42.040 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: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -437.487356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.487356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.333257 (E_RNA) where: Base-Base interactions energy: -300.136 where: short stacking energy: -126.698 Base-Backbone interact. energy: -0.175 local terms energy: -139.022660 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -41.815 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: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -396.883448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.883448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.739390 (E_RNA) where: Base-Base interactions energy: -261.409 where: short stacking energy: -121.428 Base-Backbone interact. energy: 0.665 local terms energy: -137.994990 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -373.766501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.766501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.978851 (E_RNA) where: Base-Base interactions energy: -247.463 where: short stacking energy: -109.118 Base-Backbone interact. energy: -0.620 local terms energy: -125.895870 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -394.017968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.017968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.880890 (E_RNA) where: Base-Base interactions energy: -263.318 where: short stacking energy: -117.842 Base-Backbone interact. energy: -1.170 local terms energy: -131.392549 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -358.734369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.734369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.710235 (E_RNA) where: Base-Base interactions energy: -237.484 where: short stacking energy: -109.129 Base-Backbone interact. energy: -1.509 local terms energy: -121.717231 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -476.453071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.453071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.632274 (E_RNA) where: Base-Base interactions energy: -335.083 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.024 local terms energy: -141.525800 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -36.199 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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -463.549045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.549045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.467830 (E_RNA) where: Base-Base interactions energy: -323.014 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.977 local terms energy: -140.477350 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -451.277628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.277628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.352099 (E_RNA) where: Base-Base interactions energy: -298.552 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.001 local terms energy: -152.799060 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -438.666478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.666478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.859656 (E_RNA) where: Base-Base interactions energy: -296.113 where: short stacking energy: -136.281 Base-Backbone interact. energy: 0.653 local terms energy: -143.399248 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -38.041 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: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -438.190576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.190576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.390126 (E_RNA) where: Base-Base interactions energy: -303.713 where: short stacking energy: -135.559 Base-Backbone interact. energy: 0.123 local terms energy: -135.799236 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -41.191 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -438.179555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.179555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.439974 (E_RNA) where: Base-Base interactions energy: -301.352 where: short stacking energy: -132.701 Base-Backbone interact. energy: -1.172 local terms energy: -135.916600 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -398.745397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.745397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.148584 (E_RNA) where: Base-Base interactions energy: -274.634 where: short stacking energy: -119.087 Base-Backbone interact. energy: -0.565 local terms energy: -123.949466 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -32.601 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -377.779840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.779840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.805213 (E_RNA) where: Base-Base interactions energy: -255.627 where: short stacking energy: -109.050 Base-Backbone interact. energy: -1.671 local terms energy: -120.507287 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -361.020807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.020807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.815057 (E_RNA) where: Base-Base interactions energy: -247.814 where: short stacking energy: -113.985 Base-Backbone interact. energy: -0.844 local terms energy: -113.156713 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -353.948201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.948201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.627531 (E_RNA) where: Base-Base interactions energy: -231.148 where: short stacking energy: -100.014 Base-Backbone interact. energy: 0.810 local terms energy: -125.289490 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -472.448750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.448750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.600381 (E_RNA) where: Base-Base interactions energy: -328.897 where: short stacking energy: -133.881 Base-Backbone interact. energy: 0.866 local terms energy: -144.569588 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -39.047 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -467.813197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.813197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.009729 (E_RNA) where: Base-Base interactions energy: -314.282 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.691 local terms energy: -153.037276 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -458.292050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.292050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.078044 (E_RNA) where: Base-Base interactions energy: -323.287 where: short stacking energy: -134.700 Base-Backbone interact. energy: -1.110 local terms energy: -135.681430 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -37.783 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: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -449.133736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.133736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.750906 (E_RNA) where: Base-Base interactions energy: -309.291 where: short stacking energy: -140.026 Base-Backbone interact. energy: -0.217 local terms energy: -141.243215 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -421.014048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.014048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.907795 (E_RNA) where: Base-Base interactions energy: -275.826 where: short stacking energy: -129.927 Base-Backbone interact. energy: -0.341 local terms energy: -145.740566 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -42.442 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: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -428.608064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.608064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.730229 (E_RNA) where: Base-Base interactions energy: -285.421 where: short stacking energy: -132.128 Base-Backbone interact. energy: -0.022 local terms energy: -143.287586 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -43.173 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: 289 Temperature: 1.200000 Total energy: -375.383250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.383250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.720237 (E_RNA) where: Base-Base interactions energy: -249.879 where: short stacking energy: -113.138 Base-Backbone interact. energy: -0.777 local terms energy: -125.064257 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -375.305786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.305786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.648947 (E_RNA) where: Base-Base interactions energy: -248.710 where: short stacking energy: -127.219 Base-Backbone interact. energy: -0.367 local terms energy: -126.571516 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -354.483229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.483229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.060076 (E_RNA) where: Base-Base interactions energy: -249.907 where: short stacking energy: -114.152 Base-Backbone interact. energy: -1.024 local terms energy: -104.129225 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -340.483900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.483900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.887290 (E_RNA) where: Base-Base interactions energy: -228.926 where: short stacking energy: -106.961 Base-Backbone interact. energy: -0.174 local terms energy: -111.787645 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -479.291009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.291009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.293948 (E_RNA) where: Base-Base interactions energy: -334.918 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.776 local terms energy: -143.600516 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -37.105 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: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -464.615406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.615406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.778403 (E_RNA) where: Base-Base interactions energy: -312.180 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.245 local terms energy: -152.353491 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -449.141414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.141414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.534217 (E_RNA) where: Base-Base interactions energy: -301.767 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.003 local terms energy: -147.764986 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -442.451715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.451715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.516710 (E_RNA) where: Base-Base interactions energy: -314.057 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.202 local terms energy: -129.257530 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -35.731 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -424.117196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.117196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.904073 (E_RNA) where: Base-Base interactions energy: -294.718 where: short stacking energy: -130.581 Base-Backbone interact. energy: 0.552 local terms energy: -131.738164 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -421.392207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.392207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.514226 (E_RNA) where: Base-Base interactions energy: -295.467 where: short stacking energy: -130.922 Base-Backbone interact. energy: 0.487 local terms energy: -126.534638 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -36.296 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -416.177641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.177641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.448066 (E_RNA) where: Base-Base interactions energy: -276.037 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.002 local terms energy: -140.409121 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -45.436 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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -382.040444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.040444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.856628 (E_RNA) where: Base-Base interactions energy: -254.648 where: short stacking energy: -124.077 Base-Backbone interact. energy: 0.619 local terms energy: -129.827752 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -366.886047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.886047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.656937 (E_RNA) where: Base-Base interactions energy: -242.326 where: short stacking energy: -116.508 Base-Backbone interact. energy: -0.436 local terms energy: -124.894821 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -29.327 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: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -352.210961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.210961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.528258 (E_RNA) where: Base-Base interactions energy: -234.244 where: short stacking energy: -100.489 Base-Backbone interact. energy: -0.310 local terms energy: -117.973907 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -24.603 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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -465.189295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.189295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.273905 (E_RNA) where: Base-Base interactions energy: -336.050 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.374 local terms energy: -128.849721 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -472.403125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.403125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.693932 (E_RNA) where: Base-Base interactions energy: -317.765 where: short stacking energy: -144.105 Base-Backbone interact. energy: 0.064 local terms energy: -154.992741 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -45.050 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -432.714032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.714032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.139624 (E_RNA) where: Base-Base interactions energy: -285.929 where: short stacking energy: -130.085 Base-Backbone interact. energy: -0.428 local terms energy: -146.782297 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -442.959850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.959850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.476774 (E_RNA) where: Base-Base interactions energy: -297.908 where: short stacking energy: -125.013 Base-Backbone interact. energy: -0.473 local terms energy: -146.095186 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -400.757722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.757722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.045785 (E_RNA) where: Base-Base interactions energy: -273.750 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.084 local terms energy: -128.211744 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -412.085611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.085611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.707845 (E_RNA) where: Base-Base interactions energy: -285.439 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.582 local terms energy: -126.686698 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -385.222116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.222116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.227828 (E_RNA) where: Base-Base interactions energy: -255.793 where: short stacking energy: -118.955 Base-Backbone interact. energy: -0.352 local terms energy: -129.083312 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -370.044416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.044416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.365590 (E_RNA) where: Base-Base interactions energy: -243.239 where: short stacking energy: -102.200 Base-Backbone interact. energy: 0.085 local terms energy: -127.210672 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -33.047 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: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -357.598124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.598124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.978514 (E_RNA) where: Base-Base interactions energy: -241.245 where: short stacking energy: -116.560 Base-Backbone interact. energy: -0.470 local terms energy: -116.263879 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -353.703267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.703267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.876819 (E_RNA) where: Base-Base interactions energy: -232.083 where: short stacking energy: -103.567 Base-Backbone interact. energy: -0.153 local terms energy: -123.640764 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -468.501191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.501191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.591453 (E_RNA) where: Base-Base interactions energy: -316.363 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.222 local terms energy: -152.006435 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -42.273 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -462.114989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.114989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.077470 (E_RNA) where: Base-Base interactions energy: -324.594 where: short stacking energy: -131.703 Base-Backbone interact. energy: -1.181 local terms energy: -137.302024 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -37.870 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: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -450.644392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.644392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.581397 (E_RNA) where: Base-Base interactions energy: -318.189 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.196 local terms energy: -134.196662 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -434.739098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.739098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.222740 (E_RNA) where: Base-Base interactions energy: -291.754 where: short stacking energy: -137.035 Base-Backbone interact. energy: -0.336 local terms energy: -143.132123 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -41.035 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: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -434.160679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.160679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.261835 (E_RNA) where: Base-Base interactions energy: -301.288 where: short stacking energy: -139.873 Base-Backbone interact. energy: 1.242 local terms energy: -134.216342 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -39.023 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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -431.108054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.108054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.325411 (E_RNA) where: Base-Base interactions energy: -297.047 where: short stacking energy: -133.725 Base-Backbone interact. energy: -1.093 local terms energy: -133.184822 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -41.469 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -382.645818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.645818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.899042 (E_RNA) where: Base-Base interactions energy: -241.912 where: short stacking energy: -123.901 Base-Backbone interact. energy: -0.569 local terms energy: -140.417944 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -376.363692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.363692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.985361 (E_RNA) where: Base-Base interactions energy: -254.883 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.187 local terms energy: -121.915412 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -355.806577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.806577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.270809 (E_RNA) where: Base-Base interactions energy: -239.112 where: short stacking energy: -110.546 Base-Backbone interact. energy: -0.144 local terms energy: -117.015011 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -364.125465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.125465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.441855 (E_RNA) where: Base-Base interactions energy: -242.004 where: short stacking energy: -110.288 Base-Backbone interact. energy: -1.065 local terms energy: -121.373025 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -32.478 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: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -467.993559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.993559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.058039 (E_RNA) where: Base-Base interactions energy: -314.680 where: short stacking energy: -143.145 Base-Backbone interact. energy: -0.165 local terms energy: -153.213108 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -465.561364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.561364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.750823 (E_RNA) where: Base-Base interactions energy: -323.589 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.746 local terms energy: -142.415763 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -448.365748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.365748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.458358 (E_RNA) where: Base-Base interactions energy: -311.305 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.610 local terms energy: -138.543557 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -43.525 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -438.149532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.149532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.700163 (E_RNA) where: Base-Base interactions energy: -292.578 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.162 local terms energy: -145.959582 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -402.755079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.755079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.805435 (E_RNA) where: Base-Base interactions energy: -279.677 where: short stacking energy: -129.020 Base-Backbone interact. energy: -0.254 local terms energy: -122.873741 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -386.186110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.186110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.402531 (E_RNA) where: Base-Base interactions energy: -262.495 where: short stacking energy: -121.410 Base-Backbone interact. energy: 1.834 local terms energy: -125.741762 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -31.534 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: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -375.961679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.961679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.141348 (E_RNA) where: Base-Base interactions energy: -248.963 where: short stacking energy: -115.701 Base-Backbone interact. energy: -0.217 local terms energy: -126.961697 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -32.944 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: 293 Temperature: 1.250000 Total energy: -402.603840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.603840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.646754 (E_RNA) where: Base-Base interactions energy: -272.254 where: short stacking energy: -122.384 Base-Backbone interact. energy: -0.331 local terms energy: -131.060798 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -358.500101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.500101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.818168 (E_RNA) where: Base-Base interactions energy: -237.628 where: short stacking energy: -109.820 Base-Backbone interact. energy: -1.482 local terms energy: -119.708980 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -358.465410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.465410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.487629 (E_RNA) where: Base-Base interactions energy: -237.627 where: short stacking energy: -104.328 Base-Backbone interact. energy: -0.380 local terms energy: -122.480740 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -477.205242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.205242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.691795 (E_RNA) where: Base-Base interactions energy: -316.839 where: short stacking energy: -152.671 Base-Backbone interact. energy: 0.957 local terms energy: -161.809400 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -467.835304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.835304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.123047 (E_RNA) where: Base-Base interactions energy: -329.492 where: short stacking energy: -138.834 Base-Backbone interact. energy: -0.355 local terms energy: -138.275861 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -452.951690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.951690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.330962 (E_RNA) where: Base-Base interactions energy: -313.067 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.093 local terms energy: -141.170954 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -45.849 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -442.296431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.296431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.399945 (E_RNA) where: Base-Base interactions energy: -300.667 where: short stacking energy: -137.910 Base-Backbone interact. energy: 1.017 local terms energy: -142.749591 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -405.943087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.943087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.266813 (E_RNA) where: Base-Base interactions energy: -271.731 where: short stacking energy: -121.216 Base-Backbone interact. energy: -1.892 local terms energy: -132.644249 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -33.195 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: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -416.682060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.682060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.737770 (E_RNA) where: Base-Base interactions energy: -286.413 where: short stacking energy: -123.884 Base-Backbone interact. energy: -0.931 local terms energy: -129.394205 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -362.589832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.589832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.720897 (E_RNA) where: Base-Base interactions energy: -244.695 where: short stacking energy: -110.095 Base-Backbone interact. energy: -0.482 local terms energy: -117.543831 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -392.671069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.671069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.555885 (E_RNA) where: Base-Base interactions energy: -262.163 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.029 local terms energy: -131.364443 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -329.721340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.721340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.134441 (E_RNA) where: Base-Base interactions energy: -222.924 where: short stacking energy: -84.485 Base-Backbone interact. energy: -0.424 local terms energy: -106.785950 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -17.515 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -350.870178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.870178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.310355 (E_RNA) where: Base-Base interactions energy: -235.453 where: short stacking energy: -110.466 Base-Backbone interact. energy: -0.906 local terms energy: -114.951192 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -473.941655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.941655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.101614 (E_RNA) where: Base-Base interactions energy: -316.846 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.282 local terms energy: -156.973988 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -470.210229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.210229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.318806 (E_RNA) where: Base-Base interactions energy: -326.461 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.739 local terms energy: -143.118453 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -39.892 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: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -456.374023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.374023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.128668 (E_RNA) where: Base-Base interactions energy: -311.984 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.791 local terms energy: -144.354150 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -40.714 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -438.510564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.510564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.708903 (E_RNA) where: Base-Base interactions energy: -294.719 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.158 local terms energy: -143.832489 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -45.326 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: 295 Temperature: 1.100000 Total energy: -434.692167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.692167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.728547 (E_RNA) where: Base-Base interactions energy: -297.081 where: short stacking energy: -141.727 Base-Backbone interact. energy: 0.356 local terms energy: -140.003645 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -399.172091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.172091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.317350 (E_RNA) where: Base-Base interactions energy: -267.848 where: short stacking energy: -123.980 Base-Backbone interact. energy: -0.250 local terms energy: -131.220236 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -393.433963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.433963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.492944 (E_RNA) where: Base-Base interactions energy: -266.062 where: short stacking energy: -125.678 Base-Backbone interact. energy: -0.717 local terms energy: -126.713690 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -370.371887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.371887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.729407 (E_RNA) where: Base-Base interactions energy: -254.506 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.280 local terms energy: -116.942632 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -336.039091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.039091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.783249 (E_RNA) where: Base-Base interactions energy: -223.232 where: short stacking energy: -98.066 Base-Backbone interact. energy: 0.733 local terms energy: -115.284060 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -28.243 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: 295 Temperature: 1.350000 Total energy: -353.173603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.173603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.390293 (E_RNA) where: Base-Base interactions energy: -236.027 where: short stacking energy: -106.904 Base-Backbone interact. energy: -0.015 local terms energy: -117.347850 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -27.328 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: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -482.306997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.306997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.489731 (E_RNA) where: Base-Base interactions energy: -328.985 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.864 local terms energy: -152.640761 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -465.884325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.884325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.998578 (E_RNA) where: Base-Base interactions energy: -316.969 where: short stacking energy: -152.490 Base-Backbone interact. energy: 0.655 local terms energy: -149.684342 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -44.625 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: 296 Temperature: 1.000000 Total energy: -448.942011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.942011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.679923 (E_RNA) where: Base-Base interactions energy: -317.586 where: short stacking energy: -127.131 Base-Backbone interact. energy: -0.049 local terms energy: -133.044783 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -37.829 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: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -435.213428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.213428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.834555 (E_RNA) where: Base-Base interactions energy: -299.575 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.432 local terms energy: -135.828103 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -397.193156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.193156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.931679 (E_RNA) where: Base-Base interactions energy: -259.716 where: short stacking energy: -122.648 Base-Backbone interact. energy: 1.164 local terms energy: -140.380160 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -426.308881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.308881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.580203 (E_RNA) where: Base-Base interactions energy: -291.311 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.324 local terms energy: -135.945553 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -44.124 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: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -408.549386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.549386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.650312 (E_RNA) where: Base-Base interactions energy: -280.691 where: short stacking energy: -125.823 Base-Backbone interact. energy: -0.431 local terms energy: -127.528603 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -363.638950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.638950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.953080 (E_RNA) where: Base-Base interactions energy: -253.408 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.238 local terms energy: -111.306865 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -34.501 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: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -355.882491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.882491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.173503 (E_RNA) where: Base-Base interactions energy: -240.969 where: short stacking energy: -115.878 Base-Backbone interact. energy: -0.358 local terms energy: -114.846508 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -357.933783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.933783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.081676 (E_RNA) where: Base-Base interactions energy: -245.054 where: short stacking energy: -104.921 Base-Backbone interact. energy: -0.071 local terms energy: -112.956724 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -27.573 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: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -472.780674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.780674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.995913 (E_RNA) where: Base-Base interactions energy: -328.777 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.156 local terms energy: -144.063000 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -460.546339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.546339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.373503 (E_RNA) where: Base-Base interactions energy: -322.980 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.614 local terms energy: -137.779344 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.827 (S_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: -440.752150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.752150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.855273 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.415 local terms energy: -133.434537 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -43.207 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -453.060989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.060989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.838348 (E_RNA) where: Base-Base interactions energy: -314.217 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.865 local terms energy: -140.755806 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -379.576981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.576981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.525082 (E_RNA) where: Base-Base interactions energy: -254.158 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.603 local terms energy: -126.764277 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -424.196787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.196787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.421206 (E_RNA) where: Base-Base interactions energy: -288.433 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.611 local terms energy: -135.377179 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -40.614 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: 297 Temperature: 1.200000 Total energy: -401.134059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.134059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.423512 (E_RNA) where: Base-Base interactions energy: -290.778 where: short stacking energy: -123.149 Base-Backbone interact. energy: -0.388 local terms energy: -110.257836 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -34.522 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: 297 Temperature: 1.250000 Total energy: -367.203346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.203346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.674452 (E_RNA) where: Base-Base interactions energy: -240.275 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.196 local terms energy: -127.203878 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -378.803074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.803074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.039908 (E_RNA) where: Base-Base interactions energy: -260.194 where: short stacking energy: -120.931 Base-Backbone interact. energy: -0.055 local terms energy: -118.790887 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -344.844253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.844253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.232606 (E_RNA) where: Base-Base interactions energy: -235.274 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.122 local terms energy: -109.837317 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -475.039148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.039148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.548251 (E_RNA) where: Base-Base interactions energy: -327.580 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.211 local terms energy: -147.756815 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -466.609990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.609990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.846204 (E_RNA) where: Base-Base interactions energy: -331.905 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.232 local terms energy: -134.709031 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -40.339 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -457.821239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.821239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.070821 (E_RNA) where: Base-Base interactions energy: -313.338 where: short stacking energy: -146.268 Base-Backbone interact. energy: -0.524 local terms energy: -144.209390 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -460.040094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.040094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.473436 (E_RNA) where: Base-Base interactions energy: -311.597 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.057 local terms energy: -149.820295 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -438.023188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.023188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.964522 (E_RNA) where: Base-Base interactions energy: -298.072 where: short stacking energy: -122.820 Base-Backbone interact. energy: -0.095 local terms energy: -140.797818 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -378.401642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.401642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.134515 (E_RNA) where: Base-Base interactions energy: -258.840 where: short stacking energy: -116.968 Base-Backbone interact. energy: 0.541 local terms energy: -120.836099 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -413.756774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.756774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.163759 (E_RNA) where: Base-Base interactions energy: -284.804 where: short stacking energy: -127.098 Base-Backbone interact. energy: -0.495 local terms energy: -128.864722 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -384.098594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.098594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.603610 (E_RNA) where: Base-Base interactions energy: -256.747 where: short stacking energy: -114.307 Base-Backbone interact. energy: -0.324 local terms energy: -127.532483 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -35.819 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: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -345.465141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.465141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.291885 (E_RNA) where: Base-Base interactions energy: -231.237 where: short stacking energy: -107.145 Base-Backbone interact. energy: -0.407 local terms energy: -114.647372 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.827 (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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -342.762964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.762964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.964094 (E_RNA) where: Base-Base interactions energy: -235.764 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.455 local terms energy: -106.745051 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -30.604 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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -459.796707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.796707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.878307 (E_RNA) where: Base-Base interactions energy: -317.581 where: short stacking energy: -134.526 Base-Backbone interact. energy: -1.539 local terms energy: -141.758343 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -41.198 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -464.960957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.960957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.961043 (E_RNA) where: Base-Base interactions energy: -334.075 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.768 local terms energy: -130.117857 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -467.196352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.196352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.279876 (E_RNA) where: Base-Base interactions energy: -321.396 where: short stacking energy: -136.539 Base-Backbone interact. energy: 1.464 local terms energy: -147.348130 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -42.035 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: 299 Temperature: 1.050000 Total energy: -468.984891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.984891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.265630 (E_RNA) where: Base-Base interactions energy: -320.305 where: short stacking energy: -139.204 Base-Backbone interact. energy: -0.224 local terms energy: -148.736436 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -422.124583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.124583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.584683 (E_RNA) where: Base-Base interactions energy: -287.616 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.007 local terms energy: -134.962119 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -436.409763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.409763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.662098 (E_RNA) where: Base-Base interactions energy: -302.143 where: short stacking energy: -133.249 Base-Backbone interact. energy: 1.076 local terms energy: -135.595108 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -371.480003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.480003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.790516 (E_RNA) where: Base-Base interactions energy: -249.518 where: short stacking energy: -122.401 Base-Backbone interact. energy: 1.646 local terms energy: -123.917619 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -30.167 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -359.818383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.818383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.151189 (E_RNA) where: Base-Base interactions energy: -239.366 where: short stacking energy: -114.856 Base-Backbone interact. energy: -0.763 local terms energy: -121.023050 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -30.665 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -346.454467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.454467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.956847 (E_RNA) where: Base-Base interactions energy: -230.038 where: short stacking energy: -116.032 Base-Backbone interact. energy: -0.135 local terms energy: -116.783364 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -353.718922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.718922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.095056 (E_RNA) where: Base-Base interactions energy: -251.737 where: short stacking energy: -115.416 Base-Backbone interact. energy: 2.097 local terms energy: -104.455007 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -31.750 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -473.205257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.205257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.271819 (E_RNA) where: Base-Base interactions energy: -334.677 where: short stacking energy: -140.769 Base-Backbone interact. energy: -1.159 local terms energy: -137.436197 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -36.076 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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -459.632638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.632638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.806293 (E_RNA) where: Base-Base interactions energy: -314.460 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.496 local terms energy: -144.850439 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -39.972 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: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -449.778579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.778579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.984630 (E_RNA) where: Base-Base interactions energy: -312.015 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.003 local terms energy: -137.966967 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -463.439271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.439271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.513066 (E_RNA) where: Base-Base interactions energy: -327.889 where: short stacking energy: -138.272 Base-Backbone interact. energy: -1.042 local terms energy: -134.581539 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -37.321 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -450.104594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.104594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.553857 (E_RNA) where: Base-Base interactions energy: -311.135 where: short stacking energy: -138.009 Base-Backbone interact. energy: -1.272 local terms energy: -138.146353 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -41.723 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: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -437.378791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.378791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.564841 (E_RNA) where: Base-Base interactions energy: -297.169 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.129 local terms energy: -140.267505 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -379.827109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.827109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.363648 (E_RNA) where: Base-Base interactions energy: -264.612 where: short stacking energy: -113.653 Base-Backbone interact. energy: -0.132 local terms energy: -116.619514 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -32.173 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -380.868871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.868871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.621928 (E_RNA) where: Base-Base interactions energy: -255.417 where: short stacking energy: -128.680 Base-Backbone interact. energy: -0.048 local terms energy: -126.156586 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -40.178 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: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -379.167029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.167029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.531608 (E_RNA) where: Base-Base interactions energy: -257.308 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.229 local terms energy: -121.994920 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -32.424 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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -335.446006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.446006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.224227 (E_RNA) where: Base-Base interactions energy: -227.673 where: short stacking energy: -110.863 Base-Backbone interact. energy: -0.284 local terms energy: -108.267805 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -30.850 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -470.756862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.756862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.123983 (E_RNA) where: Base-Base interactions energy: -331.873 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.620 local terms energy: -138.630063 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -464.334533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.334533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.341939 (E_RNA) where: Base-Base interactions energy: -319.181 where: short stacking energy: -132.871 Base-Backbone interact. energy: -0.551 local terms energy: -144.609079 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -467.382930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.382930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.514874 (E_RNA) where: Base-Base interactions energy: -323.084 where: short stacking energy: -130.337 Base-Backbone interact. energy: -1.082 local terms energy: -143.349121 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -39.771 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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -465.825476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.825476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.427844 (E_RNA) where: Base-Base interactions energy: -322.657 where: short stacking energy: -144.947 Base-Backbone interact. energy: 1.108 local terms energy: -144.878167 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -455.882218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.882218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.209542 (E_RNA) where: Base-Base interactions energy: -322.551 where: short stacking energy: -139.014 Base-Backbone interact. energy: -0.295 local terms energy: -133.363106 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -443.617694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.617694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.145769 (E_RNA) where: Base-Base interactions energy: -305.193 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.232 local terms energy: -138.720162 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -389.948683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.948683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.522891 (E_RNA) where: Base-Base interactions energy: -266.052 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.752 local terms energy: -123.719000 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -34.956 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -382.771870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.771870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.837957 (E_RNA) where: Base-Base interactions energy: -267.089 where: short stacking energy: -124.870 Base-Backbone interact. energy: -0.340 local terms energy: -117.408763 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -32.455 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: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -352.142697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.142697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.227088 (E_RNA) where: Base-Base interactions energy: -238.138 where: short stacking energy: -110.602 Base-Backbone interact. energy: -0.679 local terms energy: -113.409440 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -32.602 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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -355.653363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.653363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.063313 (E_RNA) where: Base-Base interactions energy: -229.907 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.384 local terms energy: -125.771881 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -30.365 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: 302 Temperature: 0.900000 Total energy: -462.034322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.034322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.258346 (E_RNA) where: Base-Base interactions energy: -304.402 where: short stacking energy: -136.375 Base-Backbone interact. energy: -0.244 local terms energy: -157.612250 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -44.068 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: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -468.053315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.053315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.053315 (E_RNA) where: Base-Base interactions energy: -313.723 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.232 local terms energy: -154.097922 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -458.927083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.927083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.168200 (E_RNA) where: Base-Base interactions energy: -325.054 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.927 local terms energy: -133.187637 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -40.641 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -452.778853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.778853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.081293 (E_RNA) where: Base-Base interactions energy: -298.204 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.004 local terms energy: -154.872719 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -43.643 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: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -438.808265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.808265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.874790 (E_RNA) where: Base-Base interactions energy: -304.283 where: short stacking energy: -133.834 Base-Backbone interact. energy: -1.116 local terms energy: -134.475849 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 1.067 (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: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -436.828330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.828330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.216709 (E_RNA) where: Base-Base interactions energy: -311.254 where: short stacking energy: -121.550 Base-Backbone interact. energy: -0.256 local terms energy: -126.706424 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -370.233541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.233541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.030179 (E_RNA) where: Base-Base interactions energy: -255.541 where: short stacking energy: -105.185 Base-Backbone interact. energy: -0.418 local terms energy: -115.070816 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -399.077332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.077332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.509939 (E_RNA) where: Base-Base interactions energy: -276.846 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.507 local terms energy: -123.156165 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -368.583563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.583563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.483119 (E_RNA) where: Base-Base interactions energy: -246.180 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.030 local terms energy: -123.272862 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -30.367 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: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -343.850916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.850916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.933561 (E_RNA) where: Base-Base interactions energy: -236.500 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.041 local terms energy: -108.392773 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -458.144267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.144267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.374192 (E_RNA) where: Base-Base interactions energy: -298.025 where: short stacking energy: -129.668 Base-Backbone interact. energy: -1.039 local terms energy: -159.309792 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -44.440 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -456.539511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.539511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.699178 (E_RNA) where: Base-Base interactions energy: -312.130 where: short stacking energy: -129.874 Base-Backbone interact. energy: -0.905 local terms energy: -143.664453 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -455.124717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.124717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.242405 (E_RNA) where: Base-Base interactions energy: -308.749 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.286 local terms energy: -146.206987 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -453.311180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.311180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.799690 (E_RNA) where: Base-Base interactions energy: -304.167 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.193 local terms energy: -149.439818 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.197 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -436.306469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.306469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.493182 (E_RNA) where: Base-Base interactions energy: -298.861 where: short stacking energy: -124.374 Base-Backbone interact. energy: -0.370 local terms energy: -137.262286 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -413.329026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.329026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.635308 (E_RNA) where: Base-Base interactions energy: -275.535 where: short stacking energy: -111.215 Base-Backbone interact. energy: -1.180 local terms energy: -136.920249 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -31.236 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: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -375.393505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.393505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.784767 (E_RNA) where: Base-Base interactions energy: -251.068 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.501 local terms energy: -124.216296 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -33.790 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: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -369.534090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.534090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.305468 (E_RNA) where: Base-Base interactions energy: -262.364 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.476 local terms energy: -107.465362 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -33.069 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -354.531858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.531858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.209201 (E_RNA) where: Base-Base interactions energy: -237.681 where: short stacking energy: -103.787 Base-Backbone interact. energy: 0.032 local terms energy: -117.560384 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -368.184560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.184560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.517129 (E_RNA) where: Base-Base interactions energy: -248.122 where: short stacking energy: -119.630 Base-Backbone interact. energy: -1.141 local terms energy: -120.254396 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -32.399 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -465.658972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.658972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.827880 (E_RNA) where: Base-Base interactions energy: -321.194 where: short stacking energy: -133.768 Base-Backbone interact. energy: -0.813 local terms energy: -143.820382 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -36.919 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -446.212042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.212042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.367380 (E_RNA) where: Base-Base interactions energy: -306.177 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.132 local terms energy: -140.059212 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -40.766 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: 304 Temperature: 1.000000 Total energy: -462.044821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.044821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.138896 (E_RNA) where: Base-Base interactions energy: -315.384 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.561 local terms energy: -146.193978 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -455.154303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.154303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.337802 (E_RNA) where: Base-Base interactions energy: -313.309 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.004 local terms energy: -142.025346 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -439.284971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.284971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.476726 (E_RNA) where: Base-Base interactions energy: -321.266 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.170 local terms energy: -118.040755 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -33.741 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -427.058534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.058534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.391426 (E_RNA) where: Base-Base interactions energy: -300.423 where: short stacking energy: -126.323 Base-Backbone interact. energy: -0.186 local terms energy: -126.782613 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -369.694973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.694973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.843157 (E_RNA) where: Base-Base interactions energy: -252.370 where: short stacking energy: -113.815 Base-Backbone interact. energy: -0.439 local terms energy: -117.033744 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -29.425 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: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -403.143034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.143034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.550222 (E_RNA) where: Base-Base interactions energy: -288.035 where: short stacking energy: -112.843 Base-Backbone interact. energy: 0.359 local terms energy: -115.874221 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -34.546 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: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -361.128525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.128525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.635246 (E_RNA) where: Base-Base interactions energy: -252.476 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.453 local terms energy: -109.706910 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -354.080353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.080353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.167625 (E_RNA) where: Base-Base interactions energy: -249.243 where: short stacking energy: -118.610 Base-Backbone interact. energy: -0.182 local terms energy: -104.742253 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -470.510283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.510283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.639458 (E_RNA) where: Base-Base interactions energy: -326.763 where: short stacking energy: -129.940 Base-Backbone interact. energy: -0.211 local terms energy: -143.666116 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -37.670 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -457.355624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.355624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.384439 (E_RNA) where: Base-Base interactions energy: -316.865 where: short stacking energy: -135.663 Base-Backbone interact. energy: -0.427 local terms energy: -140.092900 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -38.214 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -464.270675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.270675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.535752 (E_RNA) where: Base-Base interactions energy: -318.009 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.360 local terms energy: -146.166801 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -44.395 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: 305 Temperature: 1.050000 Total energy: -457.576395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.576395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.677049 (E_RNA) where: Base-Base interactions energy: -324.633 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.298 local terms energy: -132.746188 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -436.745794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.745794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.659233 (E_RNA) where: Base-Base interactions energy: -301.867 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.299 local terms energy: -136.492596 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -427.241812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.241812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.242319 (E_RNA) where: Base-Base interactions energy: -291.948 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.755 local terms energy: -134.539720 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -365.716463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.716463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.072457 (E_RNA) where: Base-Base interactions energy: -241.145 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.212 local terms energy: -124.715836 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -377.389348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.389348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.676730 (E_RNA) where: Base-Base interactions energy: -248.292 where: short stacking energy: -115.498 Base-Backbone interact. energy: -0.306 local terms energy: -129.078616 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -35.068 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: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -402.052875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.052875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.911993 (E_RNA) where: Base-Base interactions energy: -282.048 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.598 local terms energy: -120.266328 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -353.148428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.148428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.065523 (E_RNA) where: Base-Base interactions energy: -237.131 where: short stacking energy: -107.364 Base-Backbone interact. energy: -0.108 local terms energy: -116.827397 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -28.958 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -470.285515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.285515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.303589 (E_RNA) where: Base-Base interactions energy: -337.346 where: short stacking energy: -139.850 Base-Backbone interact. energy: 1.600 local terms energy: -134.557718 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -37.085 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -456.695150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.695150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.049080 (E_RNA) where: Base-Base interactions energy: -312.296 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.263 local terms energy: -144.490052 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -460.512532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.512532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.659461 (E_RNA) where: Base-Base interactions energy: -315.815 where: short stacking energy: -133.703 Base-Backbone interact. energy: -1.303 local terms energy: -143.541415 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -38.441 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -461.075929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.075929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.259146 (E_RNA) where: Base-Base interactions energy: -307.927 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.012 local terms energy: -153.319535 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -45.752 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -427.338996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.338996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.571142 (E_RNA) where: Base-Base interactions energy: -286.404 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.489 local terms energy: -140.678600 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -411.214884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.214884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.686519 (E_RNA) where: Base-Base interactions energy: -276.591 where: short stacking energy: -122.685 Base-Backbone interact. energy: -0.144 local terms energy: -136.951119 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -388.312689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.312689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.811652 (E_RNA) where: Base-Base interactions energy: -254.421 where: short stacking energy: -127.297 Base-Backbone interact. energy: -0.614 local terms energy: -133.777200 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -33.963 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -362.369725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.369725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.570256 (E_RNA) where: Base-Base interactions energy: -256.943 where: short stacking energy: -122.395 Base-Backbone interact. energy: -0.249 local terms energy: -105.378909 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -369.366481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.366481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.482433 (E_RNA) where: Base-Base interactions energy: -249.879 where: short stacking energy: -120.105 Base-Backbone interact. energy: 0.675 local terms energy: -120.278802 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -37.441 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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -343.591936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.591936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.669005 (E_RNA) where: Base-Base interactions energy: -231.480 where: short stacking energy: -103.710 Base-Backbone interact. energy: -0.225 local terms energy: -112.964168 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -464.665570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.665570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.860040 (E_RNA) where: Base-Base interactions energy: -319.893 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.294 local terms energy: -144.673099 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -37.717 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -457.342327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.342327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.418872 (E_RNA) where: Base-Base interactions energy: -317.845 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.616 local terms energy: -138.958729 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -40.656 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -436.546707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.546707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.584660 (E_RNA) where: Base-Base interactions energy: -291.056 where: short stacking energy: -132.913 Base-Backbone interact. energy: -0.578 local terms energy: -144.950035 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -449.960264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.960264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.967468 (E_RNA) where: Base-Base interactions energy: -311.669 where: short stacking energy: -132.643 Base-Backbone interact. energy: -0.323 local terms energy: -137.975021 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -416.482146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.482146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.878457 (E_RNA) where: Base-Base interactions energy: -280.819 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.620 local terms energy: -135.439909 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -402.698980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.698980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.800419 (E_RNA) where: Base-Base interactions energy: -272.997 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.970 local terms energy: -128.833700 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -37.980 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -405.184058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.184058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.542396 (E_RNA) where: Base-Base interactions energy: -287.871 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.533 local terms energy: -117.137978 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -385.020977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.020977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.697943 (E_RNA) where: Base-Base interactions energy: -258.754 where: short stacking energy: -110.800 Base-Backbone interact. energy: -0.721 local terms energy: -126.223462 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -360.241122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.241122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.007172 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -112.789 Base-Backbone interact. energy: -0.198 local terms energy: -125.916391 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -359.253547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.253547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.603603 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -110.763 Base-Backbone interact. energy: -0.206 local terms energy: -114.282351 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -32.168 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: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -471.356146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.585962 (E_RNA) where: Base-Base interactions energy: -325.403 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.873 local terms energy: -145.310262 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -38.269 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: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -471.773936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.773936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.892310 (E_RNA) where: Base-Base interactions energy: -314.921 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.145 local terms energy: -156.825985 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -41.557 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -450.058312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.058312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.979459 (E_RNA) where: Base-Base interactions energy: -304.795 where: short stacking energy: -150.357 Base-Backbone interact. energy: 0.086 local terms energy: -148.270065 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -441.871687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.871687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.976635 (E_RNA) where: Base-Base interactions energy: -293.993 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.395 local terms energy: -147.588699 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -431.951957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.951957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.718518 (E_RNA) where: Base-Base interactions energy: -294.146 where: short stacking energy: -135.402 Base-Backbone interact. energy: -0.100 local terms energy: -138.472518 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -398.719793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.719793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.871619 (E_RNA) where: Base-Base interactions energy: -274.748 where: short stacking energy: -131.182 Base-Backbone interact. energy: 0.186 local terms energy: -124.309435 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -372.749138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.749138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.384580 (E_RNA) where: Base-Base interactions energy: -250.816 where: short stacking energy: -108.419 Base-Backbone interact. energy: 0.473 local terms energy: -125.041245 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -379.510283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.510283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.125560 (E_RNA) where: Base-Base interactions energy: -254.572 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.996 local terms energy: -124.558090 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -355.130854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.130854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.611358 (E_RNA) where: Base-Base interactions energy: -237.813 where: short stacking energy: -99.738 Base-Backbone interact. energy: -0.890 local terms energy: -116.909199 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -26.917 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: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -352.965510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.965510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.245214 (E_RNA) where: Base-Base interactions energy: -238.347 where: short stacking energy: -123.239 Base-Backbone interact. energy: 3.278 local terms energy: -119.176304 where: bonds (distance) C4'-P energy: -7.528 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -40.032 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: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -480.171062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.171062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.254647 (E_RNA) where: Base-Base interactions energy: -341.544 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.267 local terms energy: -138.444218 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -462.683695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.683695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.847086 (E_RNA) where: Base-Base interactions energy: -319.968 where: short stacking energy: -137.356 Base-Backbone interact. energy: -0.635 local terms energy: -142.244212 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -451.651207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.651207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.831149 (E_RNA) where: Base-Base interactions energy: -304.368 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.044 local terms energy: -147.418932 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -44.326 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: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -459.220996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.220996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.447234 (E_RNA) where: Base-Base interactions energy: -314.634 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.137 local terms energy: -144.675996 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -39.873 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -425.928433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.928433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.170767 (E_RNA) where: Base-Base interactions energy: -283.190 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.233 local terms energy: -142.747814 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -408.655570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.655570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.702833 (E_RNA) where: Base-Base interactions energy: -278.409 where: short stacking energy: -127.799 Base-Backbone interact. energy: -0.837 local terms energy: -129.456629 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -419.456898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.456898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.129248 (E_RNA) where: Base-Base interactions energy: -291.622 where: short stacking energy: -136.621 Base-Backbone interact. energy: -0.336 local terms energy: -128.170594 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -395.935443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.935443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.203691 (E_RNA) where: Base-Base interactions energy: -265.038 where: short stacking energy: -122.462 Base-Backbone interact. energy: -0.167 local terms energy: -130.998249 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -365.257594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.257594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.622333 (E_RNA) where: Base-Base interactions energy: -247.260 where: short stacking energy: -104.904 Base-Backbone interact. energy: 1.058 local terms energy: -119.420743 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -29.685 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: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -341.589508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.589508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.735797 (E_RNA) where: Base-Base interactions energy: -225.654 where: short stacking energy: -91.860 Base-Backbone interact. energy: -0.218 local terms energy: -116.864116 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -466.889423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.889423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.974334 (E_RNA) where: Base-Base interactions energy: -318.451 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.217 local terms energy: -148.306393 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -457.269419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.269419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.433106 (E_RNA) where: Base-Base interactions energy: -318.246 where: short stacking energy: -133.801 Base-Backbone interact. energy: -0.148 local terms energy: -139.039360 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -40.826 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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -443.988257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.988257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.635325 (E_RNA) where: Base-Base interactions energy: -298.854 where: short stacking energy: -133.504 Base-Backbone interact. energy: -0.745 local terms energy: -146.035694 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -407.513874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.513874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.462791 (E_RNA) where: Base-Base interactions energy: -270.774 where: short stacking energy: -129.811 Base-Backbone interact. energy: -0.319 local terms energy: -137.369734 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -39.833 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: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -432.875910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.875910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.159153 (E_RNA) where: Base-Base interactions energy: -300.694 where: short stacking energy: -129.032 Base-Backbone interact. energy: 0.471 local terms energy: -133.936515 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -37.368 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: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -420.634000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.634000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.118017 (E_RNA) where: Base-Base interactions energy: -289.357 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.301 local terms energy: -133.460500 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -39.718 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: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -398.681938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.681938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.899864 (E_RNA) where: Base-Base interactions energy: -273.082 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.583 local terms energy: -125.235187 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -424.241705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.241705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.605265 (E_RNA) where: Base-Base interactions energy: -290.686 where: short stacking energy: -127.450 Base-Backbone interact. energy: -0.028 local terms energy: -133.891434 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -341.615189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.615189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.710118 (E_RNA) where: Base-Base interactions energy: -237.654 where: short stacking energy: -98.757 Base-Backbone interact. energy: -0.425 local terms energy: -103.630659 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -344.758094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.758094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.255416 (E_RNA) where: Base-Base interactions energy: -226.008 where: short stacking energy: -99.987 Base-Backbone interact. energy: 0.369 local terms energy: -119.615587 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -31.861 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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -469.030244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.030244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.082249 (E_RNA) where: Base-Base interactions energy: -322.185 where: short stacking energy: -138.900 Base-Backbone interact. energy: -0.419 local terms energy: -146.477996 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -40.220 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -458.699730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.699730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.799113 (E_RNA) where: Base-Base interactions energy: -324.299 where: short stacking energy: -134.945 Base-Backbone interact. energy: 2.869 local terms energy: -137.369142 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -453.145413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.145413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.052879 (E_RNA) where: Base-Base interactions energy: -308.379 where: short stacking energy: -143.735 Base-Backbone interact. energy: 0.706 local terms energy: -146.379782 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -46.998 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -464.169667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.169667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.377396 (E_RNA) where: Base-Base interactions energy: -320.559 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.083 local terms energy: -143.735677 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -415.029213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.029213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.988017 (E_RNA) where: Base-Base interactions energy: -285.316 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.392 local terms energy: -130.279872 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -423.938842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.938842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.284122 (E_RNA) where: Base-Base interactions energy: -298.612 where: short stacking energy: -130.521 Base-Backbone interact. energy: 0.211 local terms energy: -126.882657 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -43.367 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: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -425.215856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.215856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.630019 (E_RNA) where: Base-Base interactions energy: -288.924 where: short stacking energy: -121.553 Base-Backbone interact. energy: -0.810 local terms energy: -136.896207 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 1.414 (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: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -368.951433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.951433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.281513 (E_RNA) where: Base-Base interactions energy: -251.009 where: short stacking energy: -112.810 Base-Backbone interact. energy: 2.827 local terms energy: -121.099465 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -364.196659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.196659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.631058 (E_RNA) where: Base-Base interactions energy: -253.247 where: short stacking energy: -119.144 Base-Backbone interact. energy: -0.247 local terms energy: -111.136915 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -35.449 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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -366.330172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.330172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.493633 (E_RNA) where: Base-Base interactions energy: -253.117 where: short stacking energy: -108.711 Base-Backbone interact. energy: -0.485 local terms energy: -112.892529 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -34.033 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -472.030391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.030391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356704 (E_RNA) where: Base-Base interactions energy: -328.548 where: short stacking energy: -142.151 Base-Backbone interact. energy: -0.339 local terms energy: -143.470426 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -453.429305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.429305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.803462 (E_RNA) where: Base-Base interactions energy: -305.325 where: short stacking energy: -137.808 Base-Backbone interact. energy: -0.296 local terms energy: -148.182211 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -461.545798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.545798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.139325 (E_RNA) where: Base-Base interactions energy: -309.348 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.213 local terms energy: -152.578166 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -40.911 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -460.552617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.552617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.046877 (E_RNA) where: Base-Base interactions energy: -316.236 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.455 local terms energy: -144.356158 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -433.517890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.517890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.985670 (E_RNA) where: Base-Base interactions energy: -290.262 where: short stacking energy: -131.488 Base-Backbone interact. energy: -0.166 local terms energy: -144.557233 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -407.141614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.141614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.351432 (E_RNA) where: Base-Base interactions energy: -291.751 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.123 local terms energy: -115.477398 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -439.463171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.463171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.663898 (E_RNA) where: Base-Base interactions energy: -302.378 where: short stacking energy: -127.468 Base-Backbone interact. energy: -1.128 local terms energy: -137.157758 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -38.626 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -366.312712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.312712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.935040 (E_RNA) where: Base-Base interactions energy: -245.012 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.543 local terms energy: -122.380675 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -411.078336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.078336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.667990 (E_RNA) where: Base-Base interactions energy: -274.696 where: short stacking energy: -129.310 Base-Backbone interact. energy: 0.153 local terms energy: -138.124977 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -341.384668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.384668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.678846 (E_RNA) where: Base-Base interactions energy: -232.798 where: short stacking energy: -95.092 Base-Backbone interact. energy: -1.156 local terms energy: -107.724800 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -29.278 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -468.091357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.091357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.411897 (E_RNA) where: Base-Base interactions energy: -327.932 where: short stacking energy: -138.801 Base-Backbone interact. energy: -1.722 local terms energy: -138.758687 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -40.220 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -459.957048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.957048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.988860 (E_RNA) where: Base-Base interactions energy: -327.728 where: short stacking energy: -139.776 Base-Backbone interact. energy: -0.428 local terms energy: -131.833303 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -39.072 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: 313 Temperature: 1.000000 Total energy: -447.885523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.885523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.168554 (E_RNA) where: Base-Base interactions energy: -301.645 where: short stacking energy: -147.249 Base-Backbone interact. energy: 0.452 local terms energy: -146.975613 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -443.908122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.908122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.165096 (E_RNA) where: Base-Base interactions energy: -306.033 where: short stacking energy: -142.378 Base-Backbone interact. energy: 1.004 local terms energy: -141.136939 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -451.680171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.680171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.965350 (E_RNA) where: Base-Base interactions energy: -315.945 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.124 local terms energy: -135.896463 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.222 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -432.029654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.029654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.165511 (E_RNA) where: Base-Base interactions energy: -304.680 where: short stacking energy: -126.075 Base-Backbone interact. energy: 0.443 local terms energy: -127.928160 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -35.092 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -380.943513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.943513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.551332 (E_RNA) where: Base-Base interactions energy: -261.702 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.391 local terms energy: -119.458562 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -361.504729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.504729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.028813 (E_RNA) where: Base-Base interactions energy: -236.083 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.082 local terms energy: -125.864022 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -32.531 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: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -361.089287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.089287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.224341 (E_RNA) where: Base-Base interactions energy: -253.934 where: short stacking energy: -110.193 Base-Backbone interact. energy: -0.118 local terms energy: -109.172025 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -32.219 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: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -351.038993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.038993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.337988 (E_RNA) where: Base-Base interactions energy: -235.307 where: short stacking energy: -108.227 Base-Backbone interact. energy: -0.516 local terms energy: -116.515193 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -469.056502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.094881 (E_RNA) where: Base-Base interactions energy: -331.305 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.166 local terms energy: -137.623450 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -465.362756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.362756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.463779 (E_RNA) where: Base-Base interactions energy: -325.486 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.107 local terms energy: -139.870900 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -444.589547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.589547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.934026 (E_RNA) where: Base-Base interactions energy: -306.738 where: short stacking energy: -137.424 Base-Backbone interact. energy: -0.322 local terms energy: -138.874267 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -445.695911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.695911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.092576 (E_RNA) where: Base-Base interactions energy: -286.365 where: short stacking energy: -129.394 Base-Backbone interact. energy: -1.062 local terms energy: -158.665479 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -45.178 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: 314 Temperature: 1.100000 Total energy: -425.795624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.795624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.902477 (E_RNA) where: Base-Base interactions energy: -306.797 where: short stacking energy: -127.645 Base-Backbone interact. energy: 0.944 local terms energy: -120.049269 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -417.608194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.608194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.763302 (E_RNA) where: Base-Base interactions energy: -294.042 where: short stacking energy: -123.236 Base-Backbone interact. energy: -0.091 local terms energy: -123.630820 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -32.873 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: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -364.913079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.913079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.110169 (E_RNA) where: Base-Base interactions energy: -244.144 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.358 local terms energy: -120.608071 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -361.777337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.777337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.916381 (E_RNA) where: Base-Base interactions energy: -235.152 where: short stacking energy: -103.742 Base-Backbone interact. energy: -0.702 local terms energy: -126.061992 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -350.428735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.428735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.748323 (E_RNA) where: Base-Base interactions energy: -242.235 where: short stacking energy: -111.040 Base-Backbone interact. energy: -0.280 local terms energy: -109.234072 where: bonds (distance) C4'-P energy: -6.428 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -346.239882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.239882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.730993 (E_RNA) where: Base-Base interactions energy: -224.586 where: short stacking energy: -102.952 Base-Backbone interact. energy: 0.175 local terms energy: -122.320503 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -484.026084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.026084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.364665 (E_RNA) where: Base-Base interactions energy: -330.986 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.224 local terms energy: -153.154632 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -466.094997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.094997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.311269 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.630 local terms energy: -137.901868 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -451.842884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.842884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.522998 (E_RNA) where: Base-Base interactions energy: -318.287 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.043 local terms energy: -135.193645 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -44.395 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -444.355488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.355488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.429042 (E_RNA) where: Base-Base interactions energy: -307.266 where: short stacking energy: -135.224 Base-Backbone interact. energy: -0.938 local terms energy: -137.225223 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -426.766361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.766361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.048752 (E_RNA) where: Base-Base interactions energy: -287.313 where: short stacking energy: -131.901 Base-Backbone interact. energy: -0.588 local terms energy: -139.147239 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -35.716 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -369.057848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.057848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.665602 (E_RNA) where: Base-Base interactions energy: -239.503 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.887 local terms energy: -129.275730 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -379.698237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.698237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.012189 (E_RNA) where: Base-Base interactions energy: -247.298 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.352 local terms energy: -133.362472 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -36.685 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -368.128978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.128978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.168132 (E_RNA) where: Base-Base interactions energy: -249.617 where: short stacking energy: -109.034 Base-Backbone interact. energy: -0.896 local terms energy: -117.655182 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -348.550716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.550716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.936945 (E_RNA) where: Base-Base interactions energy: -237.369 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.048 local terms energy: -111.519725 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -354.711473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.711473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.921769 (E_RNA) where: Base-Base interactions energy: -242.205 where: short stacking energy: -109.448 Base-Backbone interact. energy: 0.115 local terms energy: -112.831403 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -479.075203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.075203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.234590 (E_RNA) where: Base-Base interactions energy: -337.532 where: short stacking energy: -138.607 Base-Backbone interact. energy: -1.178 local terms energy: -140.524279 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -37.849 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -456.538380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.538380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.648978 (E_RNA) where: Base-Base interactions energy: -314.027 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.224 local terms energy: -142.398189 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -39.318 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: 316 Temperature: 1.000000 Total energy: -461.653421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.653421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.286489 (E_RNA) where: Base-Base interactions energy: -311.582 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.384 local terms energy: -152.320325 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -437.467729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.467729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.845184 (E_RNA) where: Base-Base interactions energy: -297.317 where: short stacking energy: -144.094 Base-Backbone interact. energy: -0.334 local terms energy: -140.193896 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -396.195604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.195604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.304917 (E_RNA) where: Base-Base interactions energy: -256.582 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.141 local terms energy: -139.581712 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -407.207829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.444565 (E_RNA) where: Base-Base interactions energy: -279.167 where: short stacking energy: -117.324 Base-Backbone interact. energy: -0.009 local terms energy: -130.268514 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -387.014135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.014135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.225086 (E_RNA) where: Base-Base interactions energy: -259.587 where: short stacking energy: -127.561 Base-Backbone interact. energy: -1.456 local terms energy: -126.181761 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -374.845403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.845403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.158041 (E_RNA) where: Base-Base interactions energy: -250.656 where: short stacking energy: -108.467 Base-Backbone interact. energy: -0.085 local terms energy: -124.416926 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -31.182 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: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -367.012420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.012420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.221479 (E_RNA) where: Base-Base interactions energy: -236.161 where: short stacking energy: -120.477 Base-Backbone interact. energy: -0.650 local terms energy: -130.410016 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -31.303 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -348.718731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.718731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.931222 (E_RNA) where: Base-Base interactions energy: -244.184 where: short stacking energy: -105.805 Base-Backbone interact. energy: -0.312 local terms energy: -104.434814 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -480.189480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.189480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.571161 (E_RNA) where: Base-Base interactions energy: -333.647 where: short stacking energy: -143.284 Base-Backbone interact. energy: -0.334 local terms energy: -146.589994 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -457.188229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.188229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.257889 (E_RNA) where: Base-Base interactions energy: -314.635 where: short stacking energy: -138.589 Base-Backbone interact. energy: -0.439 local terms energy: -142.183790 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -40.639 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -460.041083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.041083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.374466 (E_RNA) where: Base-Base interactions energy: -325.190 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.849 local terms energy: -134.335894 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -443.553012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.553012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.159165 (E_RNA) where: Base-Base interactions energy: -293.360 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.729 local terms energy: -151.070723 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -45.494 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -431.580629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.580629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.994960 (E_RNA) where: Base-Base interactions energy: -301.349 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.064 local terms energy: -132.582555 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -42.950 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -374.799250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.799250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.056999 (E_RNA) where: Base-Base interactions energy: -254.169 where: short stacking energy: -96.008 Base-Backbone interact. energy: -1.277 local terms energy: -121.610798 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -28.983 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -393.216097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.216097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.204303 (E_RNA) where: Base-Base interactions energy: -268.849 where: short stacking energy: -129.553 Base-Backbone interact. energy: -0.029 local terms energy: -125.326429 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -38.909 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: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -377.075529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.075529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.531324 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -128.630 Base-Backbone interact. energy: -0.073 local terms energy: -117.032799 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -393.000713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.000713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.021869 (E_RNA) where: Base-Base interactions energy: -262.313 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.308 local terms energy: -130.400885 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -353.221300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.221300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.814297 (E_RNA) where: Base-Base interactions energy: -241.114 where: short stacking energy: -110.720 Base-Backbone interact. energy: 0.874 local terms energy: -113.573693 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -482.953264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.953264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.214337 (E_RNA) where: Base-Base interactions energy: -344.502 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.901 local terms energy: -137.810748 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -464.439716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.439716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.960202 (E_RNA) where: Base-Base interactions energy: -320.999 where: short stacking energy: -134.395 Base-Backbone interact. energy: -0.264 local terms energy: -143.697065 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -39.854 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: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -474.899635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.899635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.928528 (E_RNA) where: Base-Base interactions energy: -328.942 where: short stacking energy: -133.469 Base-Backbone interact. energy: -0.924 local terms energy: -145.062381 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -439.716878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.716878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.146900 (E_RNA) where: Base-Base interactions energy: -297.463 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.589 local terms energy: -142.095133 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -449.353877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.353877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.783576 (E_RNA) where: Base-Base interactions energy: -310.857 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.891 local terms energy: -138.035583 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -384.666751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.763525 (E_RNA) where: Base-Base interactions energy: -256.507 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.090 local terms energy: -130.166449 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -377.055122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.055122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.243147 (E_RNA) where: Base-Base interactions energy: -253.883 where: short stacking energy: -112.643 Base-Backbone interact. energy: -0.955 local terms energy: -122.405520 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -378.240052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.240052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.204847 (E_RNA) where: Base-Base interactions energy: -252.873 where: short stacking energy: -111.525 Base-Backbone interact. energy: -0.686 local terms energy: -126.645868 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -373.864613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.864613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.963032 (E_RNA) where: Base-Base interactions energy: -261.618 where: short stacking energy: -111.828 Base-Backbone interact. energy: -0.031 local terms energy: -112.313788 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -352.047876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.047876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.387796 (E_RNA) where: Base-Base interactions energy: -240.985 where: short stacking energy: -113.843 Base-Backbone interact. energy: -0.137 local terms energy: -112.265819 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -31.592 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -478.896474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.896474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.138952 (E_RNA) where: Base-Base interactions energy: -333.205 where: short stacking energy: -137.181 Base-Backbone interact. energy: -0.865 local terms energy: -145.069426 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -474.044063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.044063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.102437 (E_RNA) where: Base-Base interactions energy: -341.622 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.320 local terms energy: -132.159689 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -39.117 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: 319 Temperature: 1.000000 Total energy: -440.155658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.155658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.603671 (E_RNA) where: Base-Base interactions energy: -301.452 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.697 local terms energy: -138.454174 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -38.691 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -464.368681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.368681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.368681 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.302 local terms energy: -147.181987 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.100000 Total energy: -442.559838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.559838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.408001 (E_RNA) where: Base-Base interactions energy: -300.046 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.458 local terms energy: -142.903922 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -391.945108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.945108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.173238 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -121.090 Base-Backbone interact. energy: -1.518 local terms energy: -128.514778 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -380.376524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.376524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.715202 (E_RNA) where: Base-Base interactions energy: -240.085 where: short stacking energy: -111.172 Base-Backbone interact. energy: -0.834 local terms energy: -139.796458 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -385.039685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.039685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.843514 (E_RNA) where: Base-Base interactions energy: -255.592 where: short stacking energy: -120.726 Base-Backbone interact. energy: -0.012 local terms energy: -132.239351 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -353.179151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.179151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.610250 (E_RNA) where: Base-Base interactions energy: -231.843 where: short stacking energy: -98.008 Base-Backbone interact. energy: -0.230 local terms energy: -121.537594 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -34.525 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -353.272268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.272268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.386761 (E_RNA) where: Base-Base interactions energy: -236.819 where: short stacking energy: -120.509 Base-Backbone interact. energy: -0.299 local terms energy: -117.268692 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -485.734313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.734313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.820998 (E_RNA) where: Base-Base interactions energy: -340.281 where: short stacking energy: -146.438 Base-Backbone interact. energy: 1.224 local terms energy: -146.763983 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -474.474677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.474677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.538317 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.132 local terms energy: -138.721907 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -451.279377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.279377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.713527 (E_RNA) where: Base-Base interactions energy: -304.884 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.086 local terms energy: -146.743954 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -45.424 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -448.192739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.192739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.264106 (E_RNA) where: Base-Base interactions energy: -301.911 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.022 local terms energy: -146.331212 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -391.062385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.062385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.299108 (E_RNA) where: Base-Base interactions energy: -264.642 where: short stacking energy: -122.987 Base-Backbone interact. energy: -0.346 local terms energy: -126.310985 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -428.829388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.829388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.157459 (E_RNA) where: Base-Base interactions energy: -290.143 where: short stacking energy: -132.358 Base-Backbone interact. energy: -0.074 local terms energy: -138.940667 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -42.426 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -380.189614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.189614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.292114 (E_RNA) where: Base-Base interactions energy: -267.403 where: short stacking energy: -111.211 Base-Backbone interact. energy: -0.367 local terms energy: -112.522131 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -379.330027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.330027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.999470 (E_RNA) where: Base-Base interactions energy: -259.278 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.380 local terms energy: -120.340568 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -366.439417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.439417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.757027 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -120.425 Base-Backbone interact. energy: -0.206 local terms energy: -123.686787 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -345.338765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.338765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.969701 (E_RNA) where: Base-Base interactions energy: -223.191 where: short stacking energy: -103.240 Base-Backbone interact. energy: -0.623 local terms energy: -122.155326 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -28.237 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: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -475.986067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.986067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.303754 (E_RNA) where: Base-Base interactions energy: -335.094 where: short stacking energy: -145.026 Base-Backbone interact. energy: -1.069 local terms energy: -140.140066 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -36.748 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: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -452.106795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.106795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.260900 (E_RNA) where: Base-Base interactions energy: -312.742 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.291 local terms energy: -139.227966 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -457.769784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.769784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.842190 (E_RNA) where: Base-Base interactions energy: -321.934 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.772 local terms energy: -135.136819 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -39.080 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: 321 Temperature: 1.050000 Total energy: -443.525211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.525211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.628970 (E_RNA) where: Base-Base interactions energy: -312.043 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.274 local terms energy: -131.312394 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -386.633230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.633230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.886581 (E_RNA) where: Base-Base interactions energy: -260.033 where: short stacking energy: -119.529 Base-Backbone interact. energy: -0.652 local terms energy: -126.201873 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -432.807515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.807515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.893213 (E_RNA) where: Base-Base interactions energy: -299.293 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.787 local terms energy: -132.812632 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -414.810110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.810110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.150768 (E_RNA) where: Base-Base interactions energy: -282.232 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.162 local terms energy: -133.757099 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -380.543609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.543609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.625584 (E_RNA) where: Base-Base interactions energy: -255.487 where: short stacking energy: -114.609 Base-Backbone interact. energy: -0.179 local terms energy: -124.959885 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -376.303080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.303080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.543193 (E_RNA) where: Base-Base interactions energy: -263.443 where: short stacking energy: -112.911 Base-Backbone interact. energy: -0.479 local terms energy: -112.621951 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -349.504294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.504294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.076988 (E_RNA) where: Base-Base interactions energy: -225.302 where: short stacking energy: -111.565 Base-Backbone interact. energy: -0.510 local terms energy: -124.264454 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -32.195 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: 322 Temperature: 0.900000 Total energy: -470.493983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.493983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.569399 (E_RNA) where: Base-Base interactions energy: -313.005 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.012 local terms energy: -157.551883 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -42.014 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: 322 Temperature: 0.950000 Total energy: -471.644318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.644318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.931346 (E_RNA) where: Base-Base interactions energy: -335.115 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.532 local terms energy: -136.284176 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -462.696620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.696620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.471064 (E_RNA) where: Base-Base interactions energy: -319.508 where: short stacking energy: -138.544 Base-Backbone interact. energy: 0.578 local terms energy: -144.541767 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -415.899321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.899321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.037994 (E_RNA) where: Base-Base interactions energy: -276.183 where: short stacking energy: -137.163 Base-Backbone interact. energy: -0.751 local terms energy: -139.104155 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -43.300 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: 322 Temperature: 1.100000 Total energy: -423.152271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.152271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.183032 (E_RNA) where: Base-Base interactions energy: -292.870 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.139 local terms energy: -130.173753 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -423.845568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.845568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.490800 (E_RNA) where: Base-Base interactions energy: -285.753 where: short stacking energy: -130.840 Base-Backbone interact. energy: -0.016 local terms energy: -138.722048 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -408.122312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.122312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.718492 (E_RNA) where: Base-Base interactions energy: -279.345 where: short stacking energy: -119.732 Base-Backbone interact. energy: -0.330 local terms energy: -129.044232 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -397.317359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.317359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.552927 (E_RNA) where: Base-Base interactions energy: -271.354 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.031 local terms energy: -126.168097 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -33.060 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: 322 Temperature: 1.300000 Total energy: -368.682731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.682731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.109472 (E_RNA) where: Base-Base interactions energy: -258.776 where: short stacking energy: -108.219 Base-Backbone interact. energy: -0.110 local terms energy: -111.223782 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -366.310680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.310680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.310680 (E_RNA) where: Base-Base interactions energy: -253.848 where: short stacking energy: -109.805 Base-Backbone interact. energy: -0.865 local terms energy: -111.598180 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -458.108084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.108084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.306052 (E_RNA) where: Base-Base interactions energy: -309.292 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.002 local terms energy: -149.012343 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -467.539271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.539271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.600188 (E_RNA) where: Base-Base interactions energy: -320.654 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.505 local terms energy: -146.440602 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -458.657556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.657556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.982239 (E_RNA) where: Base-Base interactions energy: -318.327 where: short stacking energy: -138.772 Base-Backbone interact. energy: 0.167 local terms energy: -140.821802 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -424.843264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.843264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.035580 (E_RNA) where: Base-Base interactions energy: -293.644 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.762 local terms energy: -130.628869 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -418.551352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.551352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.699736 (E_RNA) where: Base-Base interactions energy: -290.131 where: short stacking energy: -133.128 Base-Backbone interact. energy: -0.193 local terms energy: -128.375207 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -415.022225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.022225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.902259 (E_RNA) where: Base-Base interactions energy: -280.684 where: short stacking energy: -121.552 Base-Backbone interact. energy: 1.598 local terms energy: -136.815700 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.880 (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: 323 Temperature: 1.200000 Total energy: -400.089121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.089121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.230382 (E_RNA) where: Base-Base interactions energy: -267.814 where: short stacking energy: -115.361 Base-Backbone interact. energy: -0.863 local terms energy: -132.553855 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -365.405628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.405628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.654060 (E_RNA) where: Base-Base interactions energy: -251.970 where: short stacking energy: -105.839 Base-Backbone interact. energy: 0.982 local terms energy: -118.665459 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -404.052822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.052822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.628469 (E_RNA) where: Base-Base interactions energy: -267.775 where: short stacking energy: -120.796 Base-Backbone interact. energy: -0.168 local terms energy: -136.685344 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -36.317 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -330.119315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.119315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.946421 (E_RNA) where: Base-Base interactions energy: -225.578 where: short stacking energy: -107.223 Base-Backbone interact. energy: -0.217 local terms energy: -107.150900 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -28.148 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: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -481.047623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.047623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.134398 (E_RNA) where: Base-Base interactions energy: -346.688 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.285 local terms energy: -134.160981 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -37.036 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: 324 Temperature: 0.950000 Total energy: -463.256458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.256458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.399227 (E_RNA) where: Base-Base interactions energy: -313.853 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.004 local terms energy: -149.541606 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -43.412 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -465.297287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.297287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.756168 (E_RNA) where: Base-Base interactions energy: -331.035 where: short stacking energy: -132.216 Base-Backbone interact. energy: -0.967 local terms energy: -133.754775 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -448.348561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.348561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.479949 (E_RNA) where: Base-Base interactions energy: -309.716 where: short stacking energy: -135.347 Base-Backbone interact. energy: -0.011 local terms energy: -138.752903 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -42.368 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: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -436.273299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.273299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.349331 (E_RNA) where: Base-Base interactions energy: -290.469 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.007 local terms energy: -145.873728 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -422.631567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.631567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.971688 (E_RNA) where: Base-Base interactions energy: -298.289 where: short stacking energy: -128.839 Base-Backbone interact. energy: -0.539 local terms energy: -124.143535 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -36.849 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: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -372.329298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.329298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.934304 (E_RNA) where: Base-Base interactions energy: -259.470 where: short stacking energy: -110.130 Base-Backbone interact. energy: -1.097 local terms energy: -112.367412 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -32.926 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: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -376.248733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.248733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.244771 (E_RNA) where: Base-Base interactions energy: -257.322 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.346 local terms energy: -120.576835 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -34.842 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -380.450047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.450047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.675194 (E_RNA) where: Base-Base interactions energy: -262.073 where: short stacking energy: -115.976 Base-Backbone interact. energy: 0.828 local terms energy: -119.429817 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -337.428645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.428645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.554730 (E_RNA) where: Base-Base interactions energy: -227.245 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.888 local terms energy: -109.421140 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -24.290 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: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -477.680160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.680160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.986422 (E_RNA) where: Base-Base interactions energy: -338.247 where: short stacking energy: -147.110 Base-Backbone interact. energy: -0.416 local terms energy: -139.322877 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -465.205184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.205184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.249520 (E_RNA) where: Base-Base interactions energy: -330.721 where: short stacking energy: -139.939 Base-Backbone interact. energy: 0.164 local terms energy: -134.691745 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -452.554331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.554331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.753541 (E_RNA) where: Base-Base interactions energy: -322.959 where: short stacking energy: -145.658 Base-Backbone interact. energy: -0.264 local terms energy: -129.530519 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -446.760367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.760367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.852528 (E_RNA) where: Base-Base interactions energy: -299.099 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.691 local terms energy: -147.062289 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -439.850376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.850376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.418926 (E_RNA) where: Base-Base interactions energy: -293.416 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.020 local terms energy: -146.983516 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -44.663 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: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -385.127131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.127131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.577843 (E_RNA) where: Base-Base interactions energy: -259.496 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.656 local terms energy: -125.426004 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -37.764 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -434.539640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.539640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.917973 (E_RNA) where: Base-Base interactions energy: -301.409 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.528 local terms energy: -132.980373 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -362.944693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.944693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.663347 (E_RNA) where: Base-Base interactions energy: -243.227 where: short stacking energy: -106.430 Base-Backbone interact. energy: 0.379 local terms energy: -122.815691 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -360.913585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.913585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.120011 (E_RNA) where: Base-Base interactions energy: -250.539 where: short stacking energy: -118.735 Base-Backbone interact. energy: 1.151 local terms energy: -111.732056 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -35.806 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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -349.859875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.859875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.150981 (E_RNA) where: Base-Base interactions energy: -240.406 where: short stacking energy: -114.139 Base-Backbone interact. energy: 0.252 local terms energy: -109.997391 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -481.529478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.529478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.862061 (E_RNA) where: Base-Base interactions energy: -331.233 where: short stacking energy: -141.445 Base-Backbone interact. energy: -1.156 local terms energy: -149.473093 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -468.791084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.791084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.987541 (E_RNA) where: Base-Base interactions energy: -327.503 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.511 local terms energy: -140.973875 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -458.276021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.276021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.444513 (E_RNA) where: Base-Base interactions energy: -308.159 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.002 local terms energy: -150.283798 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -445.875290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.875290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.393253 (E_RNA) where: Base-Base interactions energy: -310.638 where: short stacking energy: -129.777 Base-Backbone interact. energy: -0.760 local terms energy: -134.995238 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -40.896 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: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -439.196433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.196433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.701919 (E_RNA) where: Base-Base interactions energy: -292.478 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.001 local terms energy: -147.222491 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -42.862 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -389.133027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.133027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.585462 (E_RNA) where: Base-Base interactions energy: -263.144 where: short stacking energy: -125.872 Base-Backbone interact. energy: -0.851 local terms energy: -125.591044 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -34.746 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -412.271629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.271629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.145516 (E_RNA) where: Base-Base interactions energy: -277.499 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.144 local terms energy: -136.502200 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -41.824 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: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -390.272957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.272957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.593343 (E_RNA) where: Base-Base interactions energy: -263.363 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.043 local terms energy: -127.187182 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -370.233486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.233486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.789677 (E_RNA) where: Base-Base interactions energy: -240.716 where: short stacking energy: -107.857 Base-Backbone interact. energy: -0.186 local terms energy: -129.888210 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -340.829557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.829557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.152148 (E_RNA) where: Base-Base interactions energy: -243.780 where: short stacking energy: -111.540 Base-Backbone interact. energy: 0.178 local terms energy: -97.550222 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -477.892389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.892389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.198113 (E_RNA) where: Base-Base interactions energy: -325.632 where: short stacking energy: -140.850 Base-Backbone interact. energy: -0.318 local terms energy: -152.247567 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -468.691671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.691671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.885030 (E_RNA) where: Base-Base interactions energy: -335.565 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.261 local terms energy: -133.058907 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -450.218550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.218550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.622832 (E_RNA) where: Base-Base interactions energy: -315.187 where: short stacking energy: -140.086 Base-Backbone interact. energy: 0.279 local terms energy: -135.714884 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -423.810699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.810699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.173608 (E_RNA) where: Base-Base interactions energy: -284.715 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.152 local terms energy: -139.306913 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -42.462 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -406.176210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.176210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.579488 (E_RNA) where: Base-Base interactions energy: -270.965 where: short stacking energy: -118.450 Base-Backbone interact. energy: -0.070 local terms energy: -135.544220 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -35.746 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: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -396.194146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.194146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.331589 (E_RNA) where: Base-Base interactions energy: -279.188 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.250 local terms energy: -117.893680 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -37.455 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -387.513547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.513547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.207391 (E_RNA) where: Base-Base interactions energy: -268.883 where: short stacking energy: -122.853 Base-Backbone interact. energy: -0.060 local terms energy: -119.263996 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -380.885772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.885772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.053394 (E_RNA) where: Base-Base interactions energy: -259.516 where: short stacking energy: -112.195 Base-Backbone interact. energy: -0.761 local terms energy: -120.776367 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -389.828474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.828474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.154965 (E_RNA) where: Base-Base interactions energy: -259.812 where: short stacking energy: -103.968 Base-Backbone interact. energy: -0.695 local terms energy: -129.647103 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -329.407733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.407733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.943658 (E_RNA) where: Base-Base interactions energy: -222.252 where: short stacking energy: -99.497 Base-Backbone interact. energy: -0.245 local terms energy: -107.446023 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -472.399237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.399237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.615428 (E_RNA) where: Base-Base interactions energy: -332.507 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.212 local terms energy: -139.896436 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -39.053 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -476.902093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.035697 (E_RNA) where: Base-Base interactions energy: -336.807 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.207 local terms energy: -140.021542 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -36.377 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -450.452435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.452435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.578334 (E_RNA) where: Base-Base interactions energy: -311.282 where: short stacking energy: -129.247 Base-Backbone interact. energy: -0.062 local terms energy: -139.234876 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -451.385059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.385059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.545356 (E_RNA) where: Base-Base interactions energy: -301.886 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.353 local terms energy: -149.306708 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -393.522534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.522534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.616897 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -123.514 Base-Backbone interact. energy: 1.324 local terms energy: -130.536859 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -35.387 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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -400.578954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.578954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.016239 (E_RNA) where: Base-Base interactions energy: -262.736 where: short stacking energy: -127.350 Base-Backbone interact. energy: -1.415 local terms energy: -136.865972 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -35.753 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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -364.337591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.337591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.558483 (E_RNA) where: Base-Base interactions energy: -250.251 where: short stacking energy: -124.066 Base-Backbone interact. energy: -0.223 local terms energy: -114.084973 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -369.922737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.922737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.224391 (E_RNA) where: Base-Base interactions energy: -247.085 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.144 local terms energy: -122.994778 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -353.465337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.465337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.752073 (E_RNA) where: Base-Base interactions energy: -232.054 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.153 local terms energy: -121.545214 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -364.108853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.108853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.604834 (E_RNA) where: Base-Base interactions energy: -241.945 where: short stacking energy: -94.597 Base-Backbone interact. energy: -0.019 local terms energy: -122.640604 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -474.546554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.546554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.568198 (E_RNA) where: Base-Base interactions energy: -329.084 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.251 local terms energy: -145.232838 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -463.188615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.188615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.282848 (E_RNA) where: Base-Base interactions energy: -330.983 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.323 local terms energy: -131.976313 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -36.177 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: 329 Temperature: 1.000000 Total energy: -462.061538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.061538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.322012 (E_RNA) where: Base-Base interactions energy: -318.774 where: short stacking energy: -144.621 Base-Backbone interact. energy: -1.219 local terms energy: -142.328428 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -436.521724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.521724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.016881 (E_RNA) where: Base-Base interactions energy: -292.310 where: short stacking energy: -131.077 Base-Backbone interact. energy: -0.602 local terms energy: -144.105090 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -41.302 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -394.125570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.125570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.247641 (E_RNA) where: Base-Base interactions energy: -262.311 where: short stacking energy: -116.657 Base-Backbone interact. energy: -0.965 local terms energy: -130.972381 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -374.851355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.851355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.161277 (E_RNA) where: Base-Base interactions energy: -251.661 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.284 local terms energy: -123.215642 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -29.137 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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -372.389659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.389659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.042995 (E_RNA) where: Base-Base interactions energy: -251.680 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.040 local terms energy: -122.322683 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -35.518 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: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -376.959849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.959849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.677155 (E_RNA) where: Base-Base interactions energy: -244.584 where: short stacking energy: -108.860 Base-Backbone interact. energy: -0.017 local terms energy: -133.076133 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -33.294 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: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -364.083135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.083135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.172611 (E_RNA) where: Base-Base interactions energy: -236.536 where: short stacking energy: -118.234 Base-Backbone interact. energy: -0.002 local terms energy: -129.634799 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -357.195882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.195882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.363781 (E_RNA) where: Base-Base interactions energy: -231.294 where: short stacking energy: -108.910 Base-Backbone interact. energy: -0.323 local terms energy: -125.746258 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -32.556 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -490.694079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.694079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.900108 (E_RNA) where: Base-Base interactions energy: -341.268 where: short stacking energy: -139.368 Base-Backbone interact. energy: 0.080 local terms energy: -149.712134 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -37.312 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: 330 Temperature: 0.950000 Total energy: -469.110928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.110928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.214528 (E_RNA) where: Base-Base interactions energy: -320.659 where: short stacking energy: -136.591 Base-Backbone interact. energy: -0.196 local terms energy: -148.360019 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -36.948 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: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -444.528560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.528560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.695075 (E_RNA) where: Base-Base interactions energy: -314.914 where: short stacking energy: -134.563 Base-Backbone interact. energy: -0.995 local terms energy: -128.786748 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -39.608 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -441.435713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.435713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.962322 (E_RNA) where: Base-Base interactions energy: -297.956 where: short stacking energy: -133.585 Base-Backbone interact. energy: -0.644 local terms energy: -144.361814 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -434.827600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.827600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.242558 (E_RNA) where: Base-Base interactions energy: -302.267 where: short stacking energy: -127.674 Base-Backbone interact. energy: -0.302 local terms energy: -132.673620 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -38.512 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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -394.711821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.711821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.632371 (E_RNA) where: Base-Base interactions energy: -264.034 where: short stacking energy: -126.876 Base-Backbone interact. energy: 1.274 local terms energy: -133.872702 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -383.401420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.401420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.691134 (E_RNA) where: Base-Base interactions energy: -254.644 where: short stacking energy: -125.456 Base-Backbone interact. energy: -0.001 local terms energy: -129.045977 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -41.898 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: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -365.379154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.379154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.474914 (E_RNA) where: Base-Base interactions energy: -246.835 where: short stacking energy: -100.669 Base-Backbone interact. energy: -0.301 local terms energy: -118.338476 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -340.558329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.558329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.661713 (E_RNA) where: Base-Base interactions energy: -229.444 where: short stacking energy: -105.016 Base-Backbone interact. energy: 0.840 local terms energy: -112.057318 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -27.247 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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -351.657135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.657135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.979357 (E_RNA) where: Base-Base interactions energy: -245.814 where: short stacking energy: -101.565 Base-Backbone interact. energy: -0.462 local terms energy: -107.702805 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -26.420 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: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -479.814613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.814613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.948875 (E_RNA) where: Base-Base interactions energy: -335.923 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.351 local terms energy: -143.674330 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -38.437 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: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -464.429809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.429809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.654767 (E_RNA) where: Base-Base interactions energy: -326.499 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.337 local terms energy: -137.818287 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -449.120123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.120123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.324138 (E_RNA) where: Base-Base interactions energy: -305.984 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.639 local terms energy: -143.701764 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -455.277647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.277647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.303110 (E_RNA) where: Base-Base interactions energy: -320.126 where: short stacking energy: -136.961 Base-Backbone interact. energy: 0.212 local terms energy: -135.388990 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -429.191083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.191083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.265174 (E_RNA) where: Base-Base interactions energy: -292.782 where: short stacking energy: -131.547 Base-Backbone interact. energy: 0.927 local terms energy: -138.410740 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -431.613581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.613581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.966378 (E_RNA) where: Base-Base interactions energy: -292.795 where: short stacking energy: -129.619 Base-Backbone interact. energy: -0.062 local terms energy: -139.110139 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -37.574 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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -373.348460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.348460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.599815 (E_RNA) where: Base-Base interactions energy: -238.186 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.398 local terms energy: -135.015463 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -33.595 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -385.769289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.769289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.593028 (E_RNA) where: Base-Base interactions energy: -262.320 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.095 local terms energy: -124.177631 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -365.909709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.909709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.124726 (E_RNA) where: Base-Base interactions energy: -247.499 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.307 local terms energy: -118.318431 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -324.591611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.591611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.603016 (E_RNA) where: Base-Base interactions energy: -203.277 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.564 local terms energy: -121.762119 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -480.616617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.616617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.698234 (E_RNA) where: Base-Base interactions energy: -332.267 where: short stacking energy: -142.279 Base-Backbone interact. energy: -1.066 local terms energy: -147.364861 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -39.650 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -466.805289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.805289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.065873 (E_RNA) where: Base-Base interactions energy: -323.210 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.415 local terms energy: -143.440230 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -449.364698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.364698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.645044 (E_RNA) where: Base-Base interactions energy: -311.268 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.526 local terms energy: -137.851135 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -35.983 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -440.191844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.191844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.376470 (E_RNA) where: Base-Base interactions energy: -295.781 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.522 local terms energy: -144.073355 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -434.809552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.809552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.006327 (E_RNA) where: Base-Base interactions energy: -292.367 where: short stacking energy: -127.769 Base-Backbone interact. energy: -0.197 local terms energy: -142.441819 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -36.566 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -422.909366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.909366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.043348 (E_RNA) where: Base-Base interactions energy: -294.187 where: short stacking energy: -130.373 Base-Backbone interact. energy: -0.506 local terms energy: -128.350596 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -44.209 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: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -382.555321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.555321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.909242 (E_RNA) where: Base-Base interactions energy: -259.277 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.433 local terms energy: -123.199403 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -382.677863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.677863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.872696 (E_RNA) where: Base-Base interactions energy: -276.431 where: short stacking energy: -109.652 Base-Backbone interact. energy: -1.597 local terms energy: -104.843770 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -26.769 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: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -352.666308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.666308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.941875 (E_RNA) where: Base-Base interactions energy: -246.788 where: short stacking energy: -110.097 Base-Backbone interact. energy: 1.479 local terms energy: -107.632891 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -347.865714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.865714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.863450 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -105.173 Base-Backbone interact. energy: 0.138 local terms energy: -113.197292 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -479.980288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.980288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.028284 (E_RNA) where: Base-Base interactions energy: -331.383 where: short stacking energy: -141.312 Base-Backbone interact. energy: -1.207 local terms energy: -147.439122 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -465.848262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.848262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.982230 (E_RNA) where: Base-Base interactions energy: -313.340 where: short stacking energy: -138.491 Base-Backbone interact. energy: 0.472 local terms energy: -153.115090 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -38.365 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: 333 Temperature: 1.000000 Total energy: -455.232792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.232792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.476784 (E_RNA) where: Base-Base interactions energy: -310.329 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.150 local terms energy: -144.998344 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -452.276584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.276584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.722344 (E_RNA) where: Base-Base interactions energy: -310.037 where: short stacking energy: -125.441 Base-Backbone interact. energy: -0.596 local terms energy: -142.090029 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -37.846 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: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -442.480927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.480927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.740925 (E_RNA) where: Base-Base interactions energy: -290.515 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.987 local terms energy: -151.238968 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -45.317 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -430.208923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.208923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.991773 (E_RNA) where: Base-Base interactions energy: -286.297 where: short stacking energy: -120.644 Base-Backbone interact. energy: -0.001 local terms energy: -144.693447 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -392.953555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.953555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.143611 (E_RNA) where: Base-Base interactions energy: -259.038 where: short stacking energy: -121.107 Base-Backbone interact. energy: -1.408 local terms energy: -132.697519 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -373.320844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.320844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.773606 (E_RNA) where: Base-Base interactions energy: -257.128 where: short stacking energy: -107.882 Base-Backbone interact. energy: 1.166 local terms energy: -118.811538 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -27.543 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -354.767427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.767427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.923803 (E_RNA) where: Base-Base interactions energy: -240.268 where: short stacking energy: -122.665 Base-Backbone interact. energy: -0.322 local terms energy: -114.333475 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -31.454 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -355.825552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.825552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.200631 (E_RNA) where: Base-Base interactions energy: -227.647 where: short stacking energy: -106.878 Base-Backbone interact. energy: 0.119 local terms energy: -128.672556 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -479.482873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.482873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.607511 (E_RNA) where: Base-Base interactions energy: -327.067 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.412 local terms energy: -152.128689 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -464.203925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.203925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.547057 (E_RNA) where: Base-Base interactions energy: -326.358 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.285 local terms energy: -137.903348 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -456.448244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.448244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.703305 (E_RNA) where: Base-Base interactions energy: -317.794 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.306 local terms energy: -138.603700 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -38.579 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -450.227146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.227146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.387709 (E_RNA) where: Base-Base interactions energy: -315.120 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.100 local terms energy: -135.167896 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -42.952 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: 334 Temperature: 1.100000 Total energy: -437.411024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.411024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.215990 (E_RNA) where: Base-Base interactions energy: -300.344 where: short stacking energy: -134.109 Base-Backbone interact. energy: 0.551 local terms energy: -138.422238 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -40.426 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -415.500309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.500309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.715519 (E_RNA) where: Base-Base interactions energy: -277.447 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.159 local terms energy: -138.109701 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -37.337 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -398.856892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.856892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.050593 (E_RNA) where: Base-Base interactions energy: -270.020 where: short stacking energy: -125.473 Base-Backbone interact. energy: -0.615 local terms energy: -130.416281 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -39.474 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -349.981685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.981685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.092105 (E_RNA) where: Base-Base interactions energy: -232.574 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.012 local terms energy: -117.505435 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -31.182 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -356.224002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.224002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.410096 (E_RNA) where: Base-Base interactions energy: -250.421 where: short stacking energy: -105.384 Base-Backbone interact. energy: 0.267 local terms energy: -106.256693 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -349.887785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.887785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.795384 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.217 local terms energy: -117.871362 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -470.092736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.092736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.701339 (E_RNA) where: Base-Base interactions energy: -316.786 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.552 local terms energy: -153.363517 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -472.655017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.655017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.702554 (E_RNA) where: Base-Base interactions energy: -330.304 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.650 local terms energy: -141.748806 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -463.640717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.640717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.224530 (E_RNA) where: Base-Base interactions energy: -317.967 where: short stacking energy: -131.440 Base-Backbone interact. energy: -1.734 local terms energy: -144.522651 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -446.271500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.271500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.748134 (E_RNA) where: Base-Base interactions energy: -316.117 where: short stacking energy: -135.873 Base-Backbone interact. energy: 0.084 local terms energy: -130.715297 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -38.880 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: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -428.894502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.894502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.926872 (E_RNA) where: Base-Base interactions energy: -290.528 where: short stacking energy: -138.942 Base-Backbone interact. energy: -0.088 local terms energy: -140.311097 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -416.790701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.790701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.981299 (E_RNA) where: Base-Base interactions energy: -280.261 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.430 local terms energy: -136.290507 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -387.395954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.395954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.633144 (E_RNA) where: Base-Base interactions energy: -259.818 where: short stacking energy: -110.472 Base-Backbone interact. energy: -0.365 local terms energy: -127.449956 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -30.242 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: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -364.328760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.328760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.906066 (E_RNA) where: Base-Base interactions energy: -233.431 where: short stacking energy: -126.787 Base-Backbone interact. energy: -0.473 local terms energy: -131.002350 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -359.434896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.434896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.887146 (E_RNA) where: Base-Base interactions energy: -239.624 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.328 local terms energy: -121.935895 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -355.681816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.681816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.044192 (E_RNA) where: Base-Base interactions energy: -244.256 where: short stacking energy: -113.362 Base-Backbone interact. energy: -0.849 local terms energy: -110.939777 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -477.897672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.897672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.940359 (E_RNA) where: Base-Base interactions energy: -334.437 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.561 local terms energy: -142.942656 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -460.984956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.213868 (E_RNA) where: Base-Base interactions energy: -314.818 where: short stacking energy: -131.368 Base-Backbone interact. energy: -0.133 local terms energy: -146.262372 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -40.249 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -459.967200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.967200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.078152 (E_RNA) where: Base-Base interactions energy: -325.529 where: short stacking energy: -137.290 Base-Backbone interact. energy: -0.453 local terms energy: -134.096714 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -39.634 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -461.223429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.223429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.461053 (E_RNA) where: Base-Base interactions energy: -327.705 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.168 local terms energy: -133.587873 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -426.707001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.707001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.907833 (E_RNA) where: Base-Base interactions energy: -286.288 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.151 local terms energy: -141.469221 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -40.447 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: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -421.520073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.520073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.965487 (E_RNA) where: Base-Base interactions energy: -288.780 where: short stacking energy: -124.514 Base-Backbone interact. energy: -0.534 local terms energy: -132.651548 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -356.188426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.188426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.920266 (E_RNA) where: Base-Base interactions energy: -240.041 where: short stacking energy: -105.895 Base-Backbone interact. energy: 0.028 local terms energy: -116.907165 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -29.893 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -375.590907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.590907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.294448 (E_RNA) where: Base-Base interactions energy: -251.319 where: short stacking energy: -98.304 Base-Backbone interact. energy: 0.285 local terms energy: -125.260978 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -26.001 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: 336 Temperature: 1.300000 Total energy: -345.346749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.346749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.347601 (E_RNA) where: Base-Base interactions energy: -242.085 where: short stacking energy: -112.818 Base-Backbone interact. energy: -0.134 local terms energy: -105.127737 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -33.348 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: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -344.776839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.776839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.303685 (E_RNA) where: Base-Base interactions energy: -224.356 where: short stacking energy: -93.548 Base-Backbone interact. energy: -0.565 local terms energy: -120.383107 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -468.339148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.339148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.728978 (E_RNA) where: Base-Base interactions energy: -316.330 where: short stacking energy: -143.999 Base-Backbone interact. energy: -1.019 local terms energy: -151.380284 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -44.245 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: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -457.877980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.877980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.160554 (E_RNA) where: Base-Base interactions energy: -313.335 where: short stacking energy: -149.544 Base-Backbone interact. energy: -0.489 local terms energy: -144.336827 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -452.477955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.477955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.716633 (E_RNA) where: Base-Base interactions energy: -308.604 where: short stacking energy: -135.298 Base-Backbone interact. energy: -0.247 local terms energy: -143.865040 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -42.142 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -457.467879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.467879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.574213 (E_RNA) where: Base-Base interactions energy: -321.789 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.137 local terms energy: -135.647968 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -422.461736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.461736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.646508 (E_RNA) where: Base-Base interactions energy: -288.028 where: short stacking energy: -131.392 Base-Backbone interact. energy: -0.397 local terms energy: -134.220755 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.073 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: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -446.148200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.148200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.341886 (E_RNA) where: Base-Base interactions energy: -303.947 where: short stacking energy: -134.171 Base-Backbone interact. energy: -0.224 local terms energy: -142.170398 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -41.306 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -365.466526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.466526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.560559 (E_RNA) where: Base-Base interactions energy: -241.996 where: short stacking energy: -112.736 Base-Backbone interact. energy: -0.151 local terms energy: -124.413037 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -33.249 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: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -384.517987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.517987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.742248 (E_RNA) where: Base-Base interactions energy: -257.355 where: short stacking energy: -114.056 Base-Backbone interact. energy: -1.209 local terms energy: -126.178096 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -33.186 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: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -343.818550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.818550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.815791 (E_RNA) where: Base-Base interactions energy: -225.054 where: short stacking energy: -104.919 Base-Backbone interact. energy: -0.145 local terms energy: -119.616808 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -30.172 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: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -330.835648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.835648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.078000 (E_RNA) where: Base-Base interactions energy: -220.539 where: short stacking energy: -97.593 Base-Backbone interact. energy: -0.087 local terms energy: -110.452109 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -464.526018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.526018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787011 (E_RNA) where: Base-Base interactions energy: -311.750 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.091 local terms energy: -152.946173 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -462.303433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.303433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.424014 (E_RNA) where: Base-Base interactions energy: -311.452 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.014 local terms energy: -150.958024 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -46.714 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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -463.282989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.282989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.306006 (E_RNA) where: Base-Base interactions energy: -329.426 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.331 local terms energy: -133.549585 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -452.449060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.449060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.717746 (E_RNA) where: Base-Base interactions energy: -309.844 where: short stacking energy: -130.397 Base-Backbone interact. energy: -0.339 local terms energy: -142.535202 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -440.498201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.498201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.739284 (E_RNA) where: Base-Base interactions energy: -314.337 where: short stacking energy: -128.807 Base-Backbone interact. energy: 3.040 local terms energy: -129.442817 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -33.575 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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -419.466805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.466805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.098184 (E_RNA) where: Base-Base interactions energy: -288.415 where: short stacking energy: -137.592 Base-Backbone interact. energy: -0.342 local terms energy: -131.341077 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -42.213 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -382.024543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.024543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.789230 (E_RNA) where: Base-Base interactions energy: -258.557 where: short stacking energy: -126.000 Base-Backbone interact. energy: -0.251 local terms energy: -124.981305 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -373.656539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.656539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.275836 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.927 local terms energy: -106.534466 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. 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: -362.184637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.184637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.357522 (E_RNA) where: Base-Base interactions energy: -252.145 where: short stacking energy: -113.409 Base-Backbone interact. energy: -1.014 local terms energy: -109.197688 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -359.009998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.009998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.787499 (E_RNA) where: Base-Base interactions energy: -244.283 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.428 local terms energy: -115.076377 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -34.611 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -473.532673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.532673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.420217 (E_RNA) where: Base-Base interactions energy: -323.659 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.283 local terms energy: -150.478188 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -479.055435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.055435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.181888 (E_RNA) where: Base-Base interactions energy: -337.695 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.258 local terms energy: -141.228747 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -460.724095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.724095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.779187 (E_RNA) where: Base-Base interactions energy: -313.829 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.710 local terms energy: -146.239766 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -39.354 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -448.084115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.084115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.185037 (E_RNA) where: Base-Base interactions energy: -313.484 where: short stacking energy: -129.770 Base-Backbone interact. energy: -0.272 local terms energy: -134.429427 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -36.664 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -456.238639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.238639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.376656 (E_RNA) where: Base-Base interactions energy: -306.831 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.289 local terms energy: -149.256987 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -39.808 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: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -390.450049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.450049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.707911 (E_RNA) where: Base-Base interactions energy: -258.806 where: short stacking energy: -112.923 Base-Backbone interact. energy: 0.936 local terms energy: -132.837571 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -29.455 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -415.439122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.439122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.994913 (E_RNA) where: Base-Base interactions energy: -286.283 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.454 local terms energy: -129.258352 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -350.924634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.924634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.551062 (E_RNA) where: Base-Base interactions energy: -239.229 where: short stacking energy: -119.761 Base-Backbone interact. energy: 0.575 local terms energy: -113.896797 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -30.052 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -364.321109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.321109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.539862 (E_RNA) where: Base-Base interactions energy: -244.491 where: short stacking energy: -101.349 Base-Backbone interact. energy: -0.321 local terms energy: -121.727667 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -346.798896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.798896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.940735 (E_RNA) where: Base-Base interactions energy: -234.470 where: short stacking energy: -106.624 Base-Backbone interact. energy: -0.569 local terms energy: -113.901529 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -483.688675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.688675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.739304 (E_RNA) where: Base-Base interactions energy: -342.002 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.134 local terms energy: -141.603147 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -39.686 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -470.167223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.167223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.177946 (E_RNA) where: Base-Base interactions energy: -321.813 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.218 local terms energy: -150.147420 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -46.157 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: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -451.124040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.124040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.444858 (E_RNA) where: Base-Base interactions energy: -310.780 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.382 local terms energy: -140.282074 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -42.606 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: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -454.764686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.764686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.991044 (E_RNA) where: Base-Base interactions energy: -322.785 where: short stacking energy: -138.882 Base-Backbone interact. energy: -0.608 local terms energy: -131.597911 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -39.079 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -421.766171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.766171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.484631 (E_RNA) where: Base-Base interactions energy: -290.836 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.496 local terms energy: -131.152809 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -40.006 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: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -402.409013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.409013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.654648 (E_RNA) where: Base-Base interactions energy: -289.618 where: short stacking energy: -121.441 Base-Backbone interact. energy: 4.363 local terms energy: -119.399711 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -394.807614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.807614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.927077 (E_RNA) where: Base-Base interactions energy: -258.376 where: short stacking energy: -113.262 Base-Backbone interact. energy: -0.569 local terms energy: -135.981865 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -35.666 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -361.486187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.486187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.259587 (E_RNA) where: Base-Base interactions energy: -238.647 where: short stacking energy: -111.256 Base-Backbone interact. energy: -0.103 local terms energy: -123.509757 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -29.429 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -371.450002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.450002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.808093 (E_RNA) where: Base-Base interactions energy: -253.493 where: short stacking energy: -111.591 Base-Backbone interact. energy: -1.094 local terms energy: -117.221346 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -32.826 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: 340 Temperature: 1.350000 Total energy: -377.979685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.979685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.459728 (E_RNA) where: Base-Base interactions energy: -257.547 where: short stacking energy: -119.498 Base-Backbone interact. energy: -0.614 local terms energy: -120.298344 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -40.497 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -477.535094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.535094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.035819 (E_RNA) where: Base-Base interactions energy: -337.277 where: short stacking energy: -145.082 Base-Backbone interact. energy: -0.451 local terms energy: -140.307338 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -472.242912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.242912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.107027 (E_RNA) where: Base-Base interactions energy: -320.868 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.108 local terms energy: -153.131469 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -45.666 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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -466.655733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.655733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.990448 (E_RNA) where: Base-Base interactions energy: -322.948 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.744 local terms energy: -143.298901 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -442.068927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.068927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.243035 (E_RNA) where: Base-Base interactions energy: -308.983 where: short stacking energy: -130.133 Base-Backbone interact. energy: 0.179 local terms energy: -133.439165 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -35.933 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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -429.980998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.980998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.099357 (E_RNA) where: Base-Base interactions energy: -289.283 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.017 local terms energy: -140.799655 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -428.964857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.964857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.028962 (E_RNA) where: Base-Base interactions energy: -284.971 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.042 local terms energy: -145.015808 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -39.061 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -380.956493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.956493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.132585 (E_RNA) where: Base-Base interactions energy: -263.987 where: short stacking energy: -109.082 Base-Backbone interact. energy: -0.023 local terms energy: -117.122561 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -28.015 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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -366.504885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.504885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.072554 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -122.473 Base-Backbone interact. energy: -0.724 local terms energy: -114.690100 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -386.527521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.527521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.831123 (E_RNA) where: Base-Base interactions energy: -267.809 where: short stacking energy: -119.293 Base-Backbone interact. energy: -0.074 local terms energy: -118.948153 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -368.132065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.132065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.273011 (E_RNA) where: Base-Base interactions energy: -233.932 where: short stacking energy: -102.234 Base-Backbone interact. energy: -0.136 local terms energy: -134.204872 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -477.853391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.853391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.185415 (E_RNA) where: Base-Base interactions energy: -332.566 where: short stacking energy: -143.799 Base-Backbone interact. energy: -0.248 local terms energy: -145.370904 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -36.721 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -462.607332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.607332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.837381 (E_RNA) where: Base-Base interactions energy: -305.861 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.286 local terms energy: -156.690886 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -451.991632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.991632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.085687 (E_RNA) where: Base-Base interactions energy: -318.021 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.784 local terms energy: -133.280698 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -441.185627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.185627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.965562 (E_RNA) where: Base-Base interactions energy: -298.413 where: short stacking energy: -129.717 Base-Backbone interact. energy: -0.417 local terms energy: -143.135696 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -38.275 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: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -418.531002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.531002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.362315 (E_RNA) where: Base-Base interactions energy: -284.175 where: short stacking energy: -130.910 Base-Backbone interact. energy: -0.015 local terms energy: -135.172145 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -40.716 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: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -424.742355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.742355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.947045 (E_RNA) where: Base-Base interactions energy: -286.416 where: short stacking energy: -136.150 Base-Backbone interact. energy: -0.281 local terms energy: -138.249636 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -370.508545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.508545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.902174 (E_RNA) where: Base-Base interactions energy: -250.456 where: short stacking energy: -109.486 Base-Backbone interact. energy: 0.078 local terms energy: -121.523682 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -376.412098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.412098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.516051 (E_RNA) where: Base-Base interactions energy: -255.604 where: short stacking energy: -107.041 Base-Backbone interact. energy: 0.777 local terms energy: -123.688909 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -353.935370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.935370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.068253 (E_RNA) where: Base-Base interactions energy: -225.718 where: short stacking energy: -100.660 Base-Backbone interact. energy: -0.081 local terms energy: -129.269283 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -344.758534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.758534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.460700 (E_RNA) where: Base-Base interactions energy: -218.275 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.015 local terms energy: -127.169945 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -476.999866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.999866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.066761 (E_RNA) where: Base-Base interactions energy: -339.686 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.506 local terms energy: -136.874579 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -35.786 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: 343 Temperature: 0.950000 Total energy: -461.931919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.931919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.094601 (E_RNA) where: Base-Base interactions energy: -312.121 where: short stacking energy: -148.395 Base-Backbone interact. energy: 0.269 local terms energy: -150.242881 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -451.616571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.616571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.649785 (E_RNA) where: Base-Base interactions energy: -314.953 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.293 local terms energy: -136.403481 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -36.043 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -451.595203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.595203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.598265 (E_RNA) where: Base-Base interactions energy: -316.691 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.150 local terms energy: -134.757105 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -427.917120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.917120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.224671 (E_RNA) where: Base-Base interactions energy: -299.969 where: short stacking energy: -132.348 Base-Backbone interact. energy: -0.045 local terms energy: -129.210580 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -427.323129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.323129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.681827 (E_RNA) where: Base-Base interactions energy: -287.430 where: short stacking energy: -126.593 Base-Backbone interact. energy: -0.339 local terms energy: -141.912971 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -418.323117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.323117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.546587 (E_RNA) where: Base-Base interactions energy: -294.280 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.259 local terms energy: -124.007458 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -369.457472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.457472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.213618 (E_RNA) where: Base-Base interactions energy: -251.048 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.641 local terms energy: -118.524941 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -364.005463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.005463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.397788 (E_RNA) where: Base-Base interactions energy: -250.219 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.022 local terms energy: -114.156517 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -354.641407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.641407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.704543 (E_RNA) where: Base-Base interactions energy: -236.235 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.044 local terms energy: -119.425931 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -482.282083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.282083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.320384 (E_RNA) where: Base-Base interactions energy: -343.793 where: short stacking energy: -138.336 Base-Backbone interact. energy: -0.251 local terms energy: -138.275721 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -456.196357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.196357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.661500 (E_RNA) where: Base-Base interactions energy: -310.481 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.034 local terms energy: -146.146816 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -448.402866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.402866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.701177 (E_RNA) where: Base-Base interactions energy: -310.641 where: short stacking energy: -129.867 Base-Backbone interact. energy: -0.471 local terms energy: -137.589127 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.986 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -455.936421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.936421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.598828 (E_RNA) where: Base-Base interactions energy: -310.936 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.479 local terms energy: -145.184132 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -44.521 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: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -429.500318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.500318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.495303 (E_RNA) where: Base-Base interactions energy: -293.224 where: short stacking energy: -143.090 Base-Backbone interact. energy: -0.002 local terms energy: -137.269776 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -45.307 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: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -429.785707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.785707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.142536 (E_RNA) where: Base-Base interactions energy: -292.972 where: short stacking energy: -128.307 Base-Backbone interact. energy: -0.188 local terms energy: -136.981981 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -406.760954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.760954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.422398 (E_RNA) where: Base-Base interactions energy: -283.831 where: short stacking energy: -123.556 Base-Backbone interact. energy: -0.499 local terms energy: -124.092684 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -413.111980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.111980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.782278 (E_RNA) where: Base-Base interactions energy: -280.059 where: short stacking energy: -128.075 Base-Backbone interact. energy: -0.742 local terms energy: -132.981176 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -367.673043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.673043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.857225 (E_RNA) where: Base-Base interactions energy: -249.656 where: short stacking energy: -112.129 Base-Backbone interact. energy: -0.702 local terms energy: -117.499235 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -29.895 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: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -365.649964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.649964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.661542 (E_RNA) where: Base-Base interactions energy: -249.000 where: short stacking energy: -107.380 Base-Backbone interact. energy: -0.345 local terms energy: -117.315957 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -483.732940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.732940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.857618 (E_RNA) where: Base-Base interactions energy: -337.138 where: short stacking energy: -141.290 Base-Backbone interact. energy: -0.507 local terms energy: -146.212198 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -444.746138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.746138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.002417 (E_RNA) where: Base-Base interactions energy: -298.015 where: short stacking energy: -132.948 Base-Backbone interact. energy: -0.139 local terms energy: -146.848872 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -43.816 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -459.350648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.350648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.396246 (E_RNA) where: Base-Base interactions energy: -310.031 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.027 local terms energy: -149.337399 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -462.633074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.633074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.086889 (E_RNA) where: Base-Base interactions energy: -309.758 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.584 local terms energy: -152.744678 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -45.183 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -426.844827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.844827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.111208 (E_RNA) where: Base-Base interactions energy: -289.417 where: short stacking energy: -130.294 Base-Backbone interact. energy: -0.345 local terms energy: -137.348583 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -393.141147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.141147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.130467 (E_RNA) where: Base-Base interactions energy: -254.988 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.068 local terms energy: -140.074595 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -39.193 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -402.625392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.625392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.051664 (E_RNA) where: Base-Base interactions energy: -276.806 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.184 local terms energy: -126.062217 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -393.606975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.606975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.120957 (E_RNA) where: Base-Base interactions energy: -265.099 where: short stacking energy: -120.788 Base-Backbone interact. energy: -0.391 local terms energy: -129.630918 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -383.391332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.391332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.849746 (E_RNA) where: Base-Base interactions energy: -262.754 where: short stacking energy: -127.881 Base-Backbone interact. energy: -0.059 local terms energy: -121.036704 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -34.689 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -353.930292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.930292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.804310 (E_RNA) where: Base-Base interactions energy: -238.905 where: short stacking energy: -111.193 Base-Backbone interact. energy: 1.128 local terms energy: -118.027423 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -33.580 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -466.095526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.095526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.178517 (E_RNA) where: Base-Base interactions energy: -326.975 where: short stacking energy: -148.429 Base-Backbone interact. energy: -0.401 local terms energy: -138.802082 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -475.787251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.787251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.855988 (E_RNA) where: Base-Base interactions energy: -330.306 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.046 local terms energy: -145.504488 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -452.056345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.056345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.339864 (E_RNA) where: Base-Base interactions energy: -309.344 where: short stacking energy: -134.287 Base-Backbone interact. energy: -1.051 local terms energy: -141.944522 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -39.513 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: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -437.965420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.965420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.071289 (E_RNA) where: Base-Base interactions energy: -290.755 where: short stacking energy: -125.421 Base-Backbone interact. energy: -0.341 local terms energy: -146.975845 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -36.335 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -442.463943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.463943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.651276 (E_RNA) where: Base-Base interactions energy: -314.448 where: short stacking energy: -136.768 Base-Backbone interact. energy: -1.073 local terms energy: -127.129488 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -420.078224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.078224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.785144 (E_RNA) where: Base-Base interactions energy: -280.722 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.385 local terms energy: -140.678185 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -38.109 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -432.842815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.842815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.750852 (E_RNA) where: Base-Base interactions energy: -301.068 where: short stacking energy: -131.844 Base-Backbone interact. energy: 0.519 local terms energy: -135.201562 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -375.438824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.438824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.915623 (E_RNA) where: Base-Base interactions energy: -250.873 where: short stacking energy: -125.804 Base-Backbone interact. energy: -0.364 local terms energy: -124.678782 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -29.235 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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -375.076019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.076019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.207263 (E_RNA) where: Base-Base interactions energy: -255.239 where: short stacking energy: -120.625 Base-Backbone interact. energy: -0.499 local terms energy: -120.469097 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 1.131 (S_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: 346 Temperature: 1.350000 Total energy: -346.891263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.891263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.533976 (E_RNA) where: Base-Base interactions energy: -232.516 where: short stacking energy: -120.508 Base-Backbone interact. energy: -0.126 local terms energy: -114.892280 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -465.662100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.662100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.789342 (E_RNA) where: Base-Base interactions energy: -318.980 where: short stacking energy: -148.187 Base-Backbone interact. energy: -0.381 local terms energy: -146.428472 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -42.780 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -473.689514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.689514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.042375 (E_RNA) where: Base-Base interactions energy: -320.900 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.820 local terms energy: -152.322832 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -453.581493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.581493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.787478 (E_RNA) where: Base-Base interactions energy: -302.951 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.605 local terms energy: -150.231725 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -441.981394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.981394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.395633 (E_RNA) where: Base-Base interactions energy: -300.001 where: short stacking energy: -124.791 Base-Backbone interact. energy: -0.549 local terms energy: -141.844804 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -413.134553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.134553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.257409 (E_RNA) where: Base-Base interactions energy: -284.338 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.153 local terms energy: -128.766058 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -413.562062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.562062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.512995 (E_RNA) where: Base-Base interactions energy: -278.790 where: short stacking energy: -123.468 Base-Backbone interact. energy: 1.441 local terms energy: -137.163850 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -40.071 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: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -415.089629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.089629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.418353 (E_RNA) where: Base-Base interactions energy: -282.938 where: short stacking energy: -125.521 Base-Backbone interact. energy: -0.544 local terms energy: -131.936065 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -405.460296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.460296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.717283 (E_RNA) where: Base-Base interactions energy: -275.294 where: short stacking energy: -134.199 Base-Backbone interact. energy: 0.222 local terms energy: -130.645854 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -390.306752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.306752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.826884 (E_RNA) where: Base-Base interactions energy: -254.909 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.280 local terms energy: -136.637782 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -40.704 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: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -358.415736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.415736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.723299 (E_RNA) where: Base-Base interactions energy: -241.646 where: short stacking energy: -106.112 Base-Backbone interact. energy: -0.084 local terms energy: -116.993346 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -474.150501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.150501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.559862 (E_RNA) where: Base-Base interactions energy: -329.883 where: short stacking energy: -145.330 Base-Backbone interact. energy: -0.368 local terms energy: -144.308645 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -456.007191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.007191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.075700 (E_RNA) where: Base-Base interactions energy: -309.479 where: short stacking energy: -137.338 Base-Backbone interact. energy: -0.006 local terms energy: -146.590753 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -446.916499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.916499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.084046 (E_RNA) where: Base-Base interactions energy: -294.818 where: short stacking energy: -134.909 Base-Backbone interact. energy: -0.378 local terms energy: -151.888730 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -445.437212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.437212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.987465 (E_RNA) where: Base-Base interactions energy: -301.730 where: short stacking energy: -142.388 Base-Backbone interact. energy: 0.418 local terms energy: -145.675702 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -42.215 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: 348 Temperature: 1.100000 Total energy: -426.540773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.540773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.834221 (E_RNA) where: Base-Base interactions energy: -293.713 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.285 local terms energy: -133.836380 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -38.045 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: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -430.628188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.628188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.339027 (E_RNA) where: Base-Base interactions energy: -295.058 where: short stacking energy: -127.343 Base-Backbone interact. energy: -0.844 local terms energy: -136.436630 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -406.723615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.723615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.806436 (E_RNA) where: Base-Base interactions energy: -288.819 where: short stacking energy: -141.298 Base-Backbone interact. energy: -0.117 local terms energy: -117.870426 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -411.987597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.987597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.025998 (E_RNA) where: Base-Base interactions energy: -282.678 where: short stacking energy: -124.562 Base-Backbone interact. energy: -0.067 local terms energy: -129.280985 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -356.564847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.564847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.865372 (E_RNA) where: Base-Base interactions energy: -243.835 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.009 local terms energy: -113.021312 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -30.953 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -356.920066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.920066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.838648 (E_RNA) where: Base-Base interactions energy: -252.982 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.255 local terms energy: -108.601753 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -483.538511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.538511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.598088 (E_RNA) where: Base-Base interactions energy: -334.113 where: short stacking energy: -136.998 Base-Backbone interact. energy: -1.728 local terms energy: -147.756365 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -39.184 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: 349 Temperature: 0.950000 Total energy: -456.926356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.926356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.042815 (E_RNA) where: Base-Base interactions energy: -304.168 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.152 local terms energy: -152.723358 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -43.001 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -450.025137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.025137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.256901 (E_RNA) where: Base-Base interactions energy: -304.561 where: short stacking energy: -136.512 Base-Backbone interact. energy: -0.591 local terms energy: -146.104283 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -41.669 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -432.931283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.931283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.226061 (E_RNA) where: Base-Base interactions energy: -289.798 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.642 local terms energy: -143.785264 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -417.239769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.239769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.479068 (E_RNA) where: Base-Base interactions energy: -289.165 where: short stacking energy: -134.909 Base-Backbone interact. energy: -0.295 local terms energy: -129.018768 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -424.562615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.562615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.423772 (E_RNA) where: Base-Base interactions energy: -286.213 where: short stacking energy: -130.812 Base-Backbone interact. energy: -0.160 local terms energy: -139.051483 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -395.469711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.469711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.816694 (E_RNA) where: Base-Base interactions energy: -259.657 where: short stacking energy: -121.694 Base-Backbone interact. energy: -0.114 local terms energy: -136.044814 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.858 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -406.162208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.162208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.317578 (E_RNA) where: Base-Base interactions energy: -271.370 where: short stacking energy: -118.506 Base-Backbone interact. energy: -0.090 local terms energy: -134.857569 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -41.757 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: 349 Temperature: 1.300000 Total energy: -351.020539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.020539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.233653 (E_RNA) where: Base-Base interactions energy: -243.173 where: short stacking energy: -100.242 Base-Backbone interact. energy: -0.140 local terms energy: -107.919689 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -25.703 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -343.960908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.960908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.905292 (E_RNA) where: Base-Base interactions energy: -243.847 where: short stacking energy: -111.782 Base-Backbone interact. energy: -0.015 local terms energy: -107.043267 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -469.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.403381 (E_RNA) where: Base-Base interactions energy: -334.319 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.272 local terms energy: -134.812244 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -460.035778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.035778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.115474 (E_RNA) where: Base-Base interactions energy: -312.052 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.015 local terms energy: -148.047870 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -453.558248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.558248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.643128 (E_RNA) where: Base-Base interactions energy: -304.784 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.049 local terms energy: -148.809434 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -42.962 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: 350 Temperature: 1.050000 Total energy: -415.879074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.879074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.055683 (E_RNA) where: Base-Base interactions energy: -281.241 where: short stacking energy: -125.488 Base-Backbone interact. energy: -0.603 local terms energy: -134.211355 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -39.051 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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -456.754990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.754990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.432689 (E_RNA) where: Base-Base interactions energy: -309.361 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.406 local terms energy: -147.665820 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -45.976 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: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -388.255009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.255009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.819810 (E_RNA) where: Base-Base interactions energy: -264.514 where: short stacking energy: -128.231 Base-Backbone interact. energy: -0.056 local terms energy: -124.249844 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -37.047 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -382.287645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.287645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.762974 (E_RNA) where: Base-Base interactions energy: -253.869 where: short stacking energy: -124.167 Base-Backbone interact. energy: -0.238 local terms energy: -129.656205 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -368.894874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.894874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.253495 (E_RNA) where: Base-Base interactions energy: -235.568 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.603 local terms energy: -134.082197 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -357.785181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.785181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.924237 (E_RNA) where: Base-Base interactions energy: -234.404 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.877 local terms energy: -123.643572 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -32.308 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: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -346.564831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.564831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.043898 (E_RNA) where: Base-Base interactions energy: -227.932 where: short stacking energy: -99.656 Base-Backbone interact. energy: -0.514 local terms energy: -120.598077 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -481.346893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.346893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.471212 (E_RNA) where: Base-Base interactions energy: -341.893 where: short stacking energy: -142.349 Base-Backbone interact. energy: -0.205 local terms energy: -139.373495 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -462.950247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.950247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.103578 (E_RNA) where: Base-Base interactions energy: -315.326 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.001 local terms energy: -147.776069 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -44.513 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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -448.284381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.284381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.506716 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -135.969 Base-Backbone interact. energy: 0.490 local terms energy: -135.179299 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -457.507502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.507502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.154118 (E_RNA) where: Base-Base interactions energy: -311.101 where: short stacking energy: -140.838 Base-Backbone interact. energy: 1.606 local terms energy: -148.658739 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -43.021 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -396.949420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.949420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.146965 (E_RNA) where: Base-Base interactions energy: -259.471 where: short stacking energy: -130.454 Base-Backbone interact. energy: -0.468 local terms energy: -137.207684 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -35.919 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: 351 Temperature: 1.150000 Total energy: -407.797397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.797397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.986688 (E_RNA) where: Base-Base interactions energy: -281.695 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.287 local terms energy: -126.004869 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -37.631 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: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -375.782771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.782771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.871859 (E_RNA) where: Base-Base interactions energy: -240.509 where: short stacking energy: -112.651 Base-Backbone interact. energy: -0.520 local terms energy: -135.843118 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -376.623815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.623815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.102469 (E_RNA) where: Base-Base interactions energy: -251.517 where: short stacking energy: -123.649 Base-Backbone interact. energy: -0.166 local terms energy: -125.419896 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -29.845 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: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -376.990866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.990866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.620057 (E_RNA) where: Base-Base interactions energy: -250.530 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.428 local terms energy: -126.662175 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -359.419908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.419908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.612603 (E_RNA) where: Base-Base interactions energy: -239.890 where: short stacking energy: -109.460 Base-Backbone interact. energy: -0.267 local terms energy: -121.455186 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -475.536986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.536986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.866024 (E_RNA) where: Base-Base interactions energy: -334.105 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.323 local terms energy: -141.438353 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -38.579 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -458.464037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.464037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.943061 (E_RNA) where: Base-Base interactions energy: -307.535 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.496 local terms energy: -150.911740 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -45.794 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -461.636513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.636513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.700752 (E_RNA) where: Base-Base interactions energy: -319.351 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.259 local terms energy: -143.090240 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -44.403 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -441.938893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.938893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.252813 (E_RNA) where: Base-Base interactions energy: -285.699 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.274 local terms energy: -156.279197 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -425.886221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.886221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.367403 (E_RNA) where: Base-Base interactions energy: -282.167 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.169 local terms energy: -144.031289 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -41.209 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: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -399.663131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.663131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.974681 (E_RNA) where: Base-Base interactions energy: -262.351 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.696 local terms energy: -136.927524 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -381.763889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.763889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.063925 (E_RNA) where: Base-Base interactions energy: -254.437 where: short stacking energy: -112.144 Base-Backbone interact. energy: -2.131 local terms energy: -125.495719 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -30.034 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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -365.181411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.181411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.561264 (E_RNA) where: Base-Base interactions energy: -247.379 where: short stacking energy: -114.197 Base-Backbone interact. energy: -0.454 local terms energy: -117.727980 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -364.880653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.880653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.078643 (E_RNA) where: Base-Base interactions energy: -249.832 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.063 local terms energy: -115.183933 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -33.647 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: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -367.802379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.802379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.306431 (E_RNA) where: Base-Base interactions energy: -239.382 where: short stacking energy: -110.746 Base-Backbone interact. energy: -0.451 local terms energy: -128.473516 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -473.159660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.159660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.225201 (E_RNA) where: Base-Base interactions energy: -336.175 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.103 local terms energy: -136.946712 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -459.657979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.657979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.792749 (E_RNA) where: Base-Base interactions energy: -306.023 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.646 local terms energy: -153.123564 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -460.696658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.696658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.383836 (E_RNA) where: Base-Base interactions energy: -314.783 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.008 local terms energy: -147.593602 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -447.691037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.691037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.814056 (E_RNA) where: Base-Base interactions energy: -315.388 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.071 local terms energy: -132.354983 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -37.263 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: 353 Temperature: 1.100000 Total energy: -417.938171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.938171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.245180 (E_RNA) where: Base-Base interactions energy: -272.760 where: short stacking energy: -122.629 Base-Backbone interact. energy: -0.096 local terms energy: -145.389185 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -38.616 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: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -392.092084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.092084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.405613 (E_RNA) where: Base-Base interactions energy: -266.597 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.031 local terms energy: -127.778195 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -35.859 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -403.033542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.033542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.197402 (E_RNA) where: Base-Base interactions energy: -277.869 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.196 local terms energy: -125.131854 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -354.333984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.333984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.649386 (E_RNA) where: Base-Base interactions energy: -233.228 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.034 local terms energy: -121.387807 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -27.107 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: 353 Temperature: 1.300000 Total energy: -380.746044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.746044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.083877 (E_RNA) where: Base-Base interactions energy: -259.344 where: short stacking energy: -119.695 Base-Backbone interact. energy: -0.688 local terms energy: -121.051306 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -36.052 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: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -346.586375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.586375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.803378 (E_RNA) where: Base-Base interactions energy: -237.480 where: short stacking energy: -100.626 Base-Backbone interact. energy: -0.675 local terms energy: -108.648385 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -25.671 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: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -480.247552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.247552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.402686 (E_RNA) where: Base-Base interactions energy: -329.435 where: short stacking energy: -140.702 Base-Backbone interact. energy: -1.689 local terms energy: -149.278003 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -472.857470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.857470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.890547 (E_RNA) where: Base-Base interactions energy: -321.641 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.308 local terms energy: -150.941281 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -455.162256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.162256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.245555 (E_RNA) where: Base-Base interactions energy: -314.995 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.013 local terms energy: -142.237641 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -450.212993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.212993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.392789 (E_RNA) where: Base-Base interactions energy: -303.436 where: short stacking energy: -134.094 Base-Backbone interact. energy: -0.415 local terms energy: -146.542113 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -40.161 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: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -445.070446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.070446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.121400 (E_RNA) where: Base-Base interactions energy: -305.045 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.832 local terms energy: -139.243894 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -40.658 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: 354 Temperature: 1.150000 Total energy: -434.257127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.257127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.741300 (E_RNA) where: Base-Base interactions energy: -303.423 where: short stacking energy: -144.010 Base-Backbone interact. energy: -0.751 local terms energy: -130.566992 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -416.609678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.609678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.977333 (E_RNA) where: Base-Base interactions energy: -283.815 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.247 local terms energy: -132.916130 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -41.502 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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -381.052006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.052006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.646196 (E_RNA) where: Base-Base interactions energy: -259.779 where: short stacking energy: -113.333 Base-Backbone interact. energy: -0.672 local terms energy: -121.195395 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -363.451037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.451037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.879830 (E_RNA) where: Base-Base interactions energy: -255.872 where: short stacking energy: -125.959 Base-Backbone interact. energy: 0.864 local terms energy: -109.872141 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -34.736 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -345.720727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.720727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.003110 (E_RNA) where: Base-Base interactions energy: -229.996 where: short stacking energy: -111.917 Base-Backbone interact. energy: -0.027 local terms energy: -115.980313 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -36.358 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: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -480.506298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.506298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.753011 (E_RNA) where: Base-Base interactions energy: -337.756 where: short stacking energy: -137.880 Base-Backbone interact. energy: -0.321 local terms energy: -142.676202 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -463.105470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.105470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.228262 (E_RNA) where: Base-Base interactions energy: -316.642 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.220 local terms energy: -146.366049 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -40.417 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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -442.559495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.559495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.783876 (E_RNA) where: Base-Base interactions energy: -297.589 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.209 local terms energy: -144.986622 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -43.511 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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -431.429159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.429159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.285173 (E_RNA) where: Base-Base interactions energy: -296.132 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.006 local terms energy: -137.147036 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -442.891281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.891281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.258516 (E_RNA) where: Base-Base interactions energy: -299.289 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.821 local terms energy: -143.148846 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -36.467 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -429.056979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.056979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.522393 (E_RNA) where: Base-Base interactions energy: -291.539 where: short stacking energy: -142.364 Base-Backbone interact. energy: 0.408 local terms energy: -138.391274 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -43.729 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -406.000017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.000017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.447345 (E_RNA) where: Base-Base interactions energy: -284.726 where: short stacking energy: -127.616 Base-Backbone interact. energy: 0.442 local terms energy: -122.164118 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -37.022 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: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -374.748118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.748118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.062308 (E_RNA) where: Base-Base interactions energy: -266.026 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.324 local terms energy: -108.711876 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -390.001168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.001168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.647050 (E_RNA) where: Base-Base interactions energy: -269.158 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.272 local terms energy: -121.217253 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -360.767519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.767519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.996764 (E_RNA) where: Base-Base interactions energy: -244.658 where: short stacking energy: -119.901 Base-Backbone interact. energy: 1.818 local terms energy: -119.156677 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -37.048 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: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -483.946120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.946120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.982843 (E_RNA) where: Base-Base interactions energy: -331.972 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.270 local terms energy: -151.741114 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -38.122 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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -471.059939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.059939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.097982 (E_RNA) where: Base-Base interactions energy: -327.771 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.101 local terms energy: -143.225802 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -440.750849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.750849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.035159 (E_RNA) where: Base-Base interactions energy: -300.723 where: short stacking energy: -133.236 Base-Backbone interact. energy: 0.393 local terms energy: -140.704757 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -38.283 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: 356 Temperature: 1.050000 Total energy: -434.625603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.625603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.909022 (E_RNA) where: Base-Base interactions energy: -301.923 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.293 local terms energy: -134.692334 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -440.246344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.246344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.577814 (E_RNA) where: Base-Base interactions energy: -310.576 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.289 local terms energy: -129.713178 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -419.242838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.242838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.471905 (E_RNA) where: Base-Base interactions energy: -285.075 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.653 local terms energy: -133.743926 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -42.656 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -404.121735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.121735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.288938 (E_RNA) where: Base-Base interactions energy: -268.357 where: short stacking energy: -129.545 Base-Backbone interact. energy: -0.881 local terms energy: -135.050628 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -37.692 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: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -366.031189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.031189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.573861 (E_RNA) where: Base-Base interactions energy: -240.156 where: short stacking energy: -114.480 Base-Backbone interact. energy: -0.044 local terms energy: -126.373100 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -387.112701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.112701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.262428 (E_RNA) where: Base-Base interactions energy: -281.669 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.768 local terms energy: -104.825255 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -343.025277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.025277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.742765 (E_RNA) where: Base-Base interactions energy: -236.403 where: short stacking energy: -111.972 Base-Backbone interact. energy: 0.183 local terms energy: -112.522508 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -480.313584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.313584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.367484 (E_RNA) where: Base-Base interactions energy: -338.969 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.227 local terms energy: -141.171431 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -448.199013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.199013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.518580 (E_RNA) where: Base-Base interactions energy: -302.426 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.022 local terms energy: -146.071195 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -40.499 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -466.584678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.584678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.677898 (E_RNA) where: Base-Base interactions energy: -328.384 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.707 local terms energy: -137.586420 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -39.315 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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -445.182491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.182491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.096541 (E_RNA) where: Base-Base interactions energy: -301.073 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.251 local terms energy: -145.772501 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -45.125 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: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -437.764484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.764484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.782437 (E_RNA) where: Base-Base interactions energy: -301.999 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.231 local terms energy: -135.552077 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -430.771741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.771741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.857862 (E_RNA) where: Base-Base interactions energy: -287.871 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.236 local terms energy: -142.750524 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -382.930635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.930635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.362602 (E_RNA) where: Base-Base interactions energy: -246.967 where: short stacking energy: -107.054 Base-Backbone interact. energy: -1.216 local terms energy: -136.179845 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -380.270818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.270818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.320218 (E_RNA) where: Base-Base interactions energy: -251.989 where: short stacking energy: -105.675 Base-Backbone interact. energy: -0.328 local terms energy: -128.003164 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -34.149 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: 357 Temperature: 1.300000 Total energy: -365.817838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.817838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.194960 (E_RNA) where: Base-Base interactions energy: -252.517 where: short stacking energy: -101.501 Base-Backbone interact. energy: 0.844 local terms energy: -114.521901 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -27.339 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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -351.730849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.730849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.803861 (E_RNA) where: Base-Base interactions energy: -236.042 where: short stacking energy: -110.584 Base-Backbone interact. energy: -0.425 local terms energy: -116.337023 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -461.971445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.971445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.021924 (E_RNA) where: Base-Base interactions energy: -314.428 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.683 local terms energy: -146.910124 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -467.785558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.785558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891091 (E_RNA) where: Base-Base interactions energy: -329.182 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.390 local terms energy: -138.319162 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -37.886 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: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -460.481113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.481113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.780553 (E_RNA) where: Base-Base interactions energy: -319.323 where: short stacking energy: -142.118 Base-Backbone interact. energy: -0.312 local terms energy: -141.145582 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.224 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -438.475629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.475629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.832390 (E_RNA) where: Base-Base interactions energy: -291.996 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.005 local terms energy: -146.831118 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -43.189 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: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -443.040287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.040287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.041995 (E_RNA) where: Base-Base interactions energy: -308.878 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.190 local terms energy: -133.974215 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -34.399 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -426.179375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.179375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.555415 (E_RNA) where: Base-Base interactions energy: -303.317 where: short stacking energy: -137.071 Base-Backbone interact. energy: -1.345 local terms energy: -121.893653 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -383.474100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.474100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.870032 (E_RNA) where: Base-Base interactions energy: -252.745 where: short stacking energy: -121.604 Base-Backbone interact. energy: -0.097 local terms energy: -131.028137 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -35.689 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -406.245247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.245247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.371682 (E_RNA) where: Base-Base interactions energy: -270.855 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.021 local terms energy: -135.496100 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -39.174 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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -354.175025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.175025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.277327 (E_RNA) where: Base-Base interactions energy: -237.726 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.015 local terms energy: -117.536241 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -343.110240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.110240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.251169 (E_RNA) where: Base-Base interactions energy: -221.123 where: short stacking energy: -98.443 Base-Backbone interact. energy: -0.072 local terms energy: -122.056559 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -457.045380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.045380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.117704 (E_RNA) where: Base-Base interactions energy: -311.855 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.111 local terms energy: -145.151258 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -473.716879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.716879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.906038 (E_RNA) where: Base-Base interactions energy: -335.475 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.826 local terms energy: -137.604396 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -40.009 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -463.916285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.916285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.186870 (E_RNA) where: Base-Base interactions energy: -323.970 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.029 local terms energy: -140.187694 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -435.365635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.365635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.936629 (E_RNA) where: Base-Base interactions energy: -298.349 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.155 local terms energy: -137.432669 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -40.161 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -419.096988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.096988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.403530 (E_RNA) where: Base-Base interactions energy: -284.375 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.445 local terms energy: -134.582758 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -38.537 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: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -432.872215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.872215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.242099 (E_RNA) where: Base-Base interactions energy: -303.993 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.442 local terms energy: -128.807437 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -391.945623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.945623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.440118 (E_RNA) where: Base-Base interactions energy: -254.048 where: short stacking energy: -122.402 Base-Backbone interact. energy: 0.992 local terms energy: -139.384335 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -371.278134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.278134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.278191 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -115.187 Base-Backbone interact. energy: -0.482 local terms energy: -121.887040 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -388.349141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.349141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.316094 (E_RNA) where: Base-Base interactions energy: -270.329 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.036 local terms energy: -118.950864 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -354.891999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.891999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.213538 (E_RNA) where: Base-Base interactions energy: -239.019 where: short stacking energy: -111.706 Base-Backbone interact. energy: -1.375 local terms energy: -114.820287 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -34.447 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: 360 Temperature: 0.900000 Total energy: -482.965931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.965931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.097023 (E_RNA) where: Base-Base interactions energy: -337.429 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.175 local terms energy: -145.493591 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -37.638 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: 360 Temperature: 0.950000 Total energy: -467.074213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.074213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.394043 (E_RNA) where: Base-Base interactions energy: -321.531 where: short stacking energy: -138.775 Base-Backbone interact. energy: -0.430 local terms energy: -145.432801 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -40.042 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -453.507361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.507361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.915915 (E_RNA) where: Base-Base interactions energy: -314.574 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.893 local terms energy: -138.448470 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -443.829320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.829320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.975805 (E_RNA) where: Base-Base interactions energy: -309.706 where: short stacking energy: -127.893 Base-Backbone interact. energy: 0.163 local terms energy: -134.432868 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -39.920 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -438.809325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.809325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.043894 (E_RNA) where: Base-Base interactions energy: -300.842 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.055 local terms energy: -138.147263 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -416.605758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.605758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.962124 (E_RNA) where: Base-Base interactions energy: -279.693 where: short stacking energy: -118.053 Base-Backbone interact. energy: -1.231 local terms energy: -138.037776 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -36.490 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: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -372.347467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.347467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.571753 (E_RNA) where: Base-Base interactions energy: -243.321 where: short stacking energy: -114.393 Base-Backbone interact. energy: -0.596 local terms energy: -129.654908 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -31.115 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: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -366.380905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.380905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.304918 (E_RNA) where: Base-Base interactions energy: -244.010 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.123 local terms energy: -123.171793 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -380.409308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.409308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.593260 (E_RNA) where: Base-Base interactions energy: -257.222 where: short stacking energy: -124.781 Base-Backbone interact. energy: -0.235 local terms energy: -123.136601 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -35.112 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: 360 Temperature: 1.350000 Total energy: -397.876684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.876684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.303991 (E_RNA) where: Base-Base interactions energy: -284.039 where: short stacking energy: -128.981 Base-Backbone interact. energy: -0.143 local terms energy: -116.121588 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 2.427 (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: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -479.317371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.317371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.317371 (E_RNA) where: Base-Base interactions energy: -330.424 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.908 local terms energy: -147.985170 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: -0.000 (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: 361 Temperature: 0.950000 Total energy: -464.882958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.882958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.896430 (E_RNA) where: Base-Base interactions energy: -327.456 where: short stacking energy: -142.031 Base-Backbone interact. energy: -0.081 local terms energy: -137.359245 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -458.265342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.265342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.466774 (E_RNA) where: Base-Base interactions energy: -321.175 where: short stacking energy: -141.151 Base-Backbone interact. energy: -0.926 local terms energy: -136.365423 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -441.029162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.029162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.252660 (E_RNA) where: Base-Base interactions energy: -298.988 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.238 local terms energy: -142.026709 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -37.670 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -441.541421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.541421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.842378 (E_RNA) where: Base-Base interactions energy: -307.188 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.650 local terms energy: -134.003799 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -37.434 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: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -411.541356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.541356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.661332 (E_RNA) where: Base-Base interactions energy: -284.350 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.363 local terms energy: -126.947670 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -387.532112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.532112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.838000 (E_RNA) where: Base-Base interactions energy: -267.511 where: short stacking energy: -118.844 Base-Backbone interact. energy: -0.291 local terms energy: -120.035845 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -29.967 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -394.114589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.114589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.326251 (E_RNA) where: Base-Base interactions energy: -271.175 where: short stacking energy: -119.001 Base-Backbone interact. energy: -0.320 local terms energy: -123.832120 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -353.479692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.479692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.948809 (E_RNA) where: Base-Base interactions energy: -232.018 where: short stacking energy: -105.459 Base-Backbone interact. energy: 0.329 local terms energy: -122.259464 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -358.623771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.623771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.487528 (E_RNA) where: Base-Base interactions energy: -240.223 where: short stacking energy: -113.507 Base-Backbone interact. energy: -0.052 local terms energy: -119.212732 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -468.662481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.662481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.861947 (E_RNA) where: Base-Base interactions energy: -326.094 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.111 local terms energy: -142.656661 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -41.545 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: 362 Temperature: 0.950000 Total energy: -475.655092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.655092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.764155 (E_RNA) where: Base-Base interactions energy: -327.714 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.149 local terms energy: -147.901355 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -40.804 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -466.745815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.745815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.812094 (E_RNA) where: Base-Base interactions energy: -320.981 where: short stacking energy: -137.221 Base-Backbone interact. energy: -0.086 local terms energy: -145.745841 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -436.147435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.147435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.406106 (E_RNA) where: Base-Base interactions energy: -313.344 where: short stacking energy: -137.172 Base-Backbone interact. energy: -0.486 local terms energy: -122.576691 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -37.866 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -425.139112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.139112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.661284 (E_RNA) where: Base-Base interactions energy: -292.411 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.131 local terms energy: -133.118993 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -43.289 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -427.329423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.329423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.847980 (E_RNA) where: Base-Base interactions energy: -288.796 where: short stacking energy: -128.406 Base-Backbone interact. energy: -0.614 local terms energy: -138.437603 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -43.370 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -387.057892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.057892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.686184 (E_RNA) where: Base-Base interactions energy: -258.456 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.125 local terms energy: -130.105350 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -382.080833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.080833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.115248 (E_RNA) where: Base-Base interactions energy: -262.389 where: short stacking energy: -111.942 Base-Backbone interact. energy: -0.101 local terms energy: -119.625830 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -356.268889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.268889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.566187 (E_RNA) where: Base-Base interactions energy: -245.076 where: short stacking energy: -108.292 Base-Backbone interact. energy: 1.380 local terms energy: -112.870906 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -347.281638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.281638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.521371 (E_RNA) where: Base-Base interactions energy: -227.770 where: short stacking energy: -95.468 Base-Backbone interact. energy: 0.299 local terms energy: -120.050615 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -30.180 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: 363 Temperature: 0.900000 Total energy: -471.033451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.033451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.144579 (E_RNA) where: Base-Base interactions energy: -326.758 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.388 local terms energy: -143.997851 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -467.904530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.904530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.914280 (E_RNA) where: Base-Base interactions energy: -332.784 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.403 local terms energy: -134.726755 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -37.643 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: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -460.537041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.537041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.681425 (E_RNA) where: Base-Base interactions energy: -312.259 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.348 local terms energy: -148.073912 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -38.463 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: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -465.665923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.665923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.680796 (E_RNA) where: Base-Base interactions energy: -322.021 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.124 local terms energy: -143.535577 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -429.167011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.167011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.361846 (E_RNA) where: Base-Base interactions energy: -302.904 where: short stacking energy: -134.482 Base-Backbone interact. energy: -0.627 local terms energy: -126.830660 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -415.340163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.340163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.646614 (E_RNA) where: Base-Base interactions energy: -288.486 where: short stacking energy: -115.483 Base-Backbone interact. energy: 0.048 local terms energy: -127.208218 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -37.163 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: 363 Temperature: 1.200000 Total energy: -380.802347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.802347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.183035 (E_RNA) where: Base-Base interactions energy: -250.419 where: short stacking energy: -123.235 Base-Backbone interact. energy: -0.963 local terms energy: -131.801305 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -360.116327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.116327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.695250 (E_RNA) where: Base-Base interactions energy: -240.834 where: short stacking energy: -105.575 Base-Backbone interact. energy: -0.330 local terms energy: -119.530738 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -29.254 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: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -355.548812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.548812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.523845 (E_RNA) where: Base-Base interactions energy: -242.678 where: short stacking energy: -99.059 Base-Backbone interact. energy: -0.048 local terms energy: -113.797626 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -27.564 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -346.052302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.052302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.337159 (E_RNA) where: Base-Base interactions energy: -232.395 where: short stacking energy: -102.107 Base-Backbone interact. energy: -0.446 local terms energy: -113.495416 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -23.014 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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -484.863515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.863515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.904898 (E_RNA) where: Base-Base interactions energy: -342.523 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.108 local terms energy: -142.274321 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -470.870664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.870664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.160595 (E_RNA) where: Base-Base interactions energy: -323.065 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.699 local terms energy: -147.396149 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -37.588 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -457.771204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.771204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.068820 (E_RNA) where: Base-Base interactions energy: -320.000 where: short stacking energy: -129.622 Base-Backbone interact. energy: 0.915 local terms energy: -138.984056 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -38.304 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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -457.152670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.152670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.789304 (E_RNA) where: Base-Base interactions energy: -323.016 where: short stacking energy: -139.572 Base-Backbone interact. energy: 1.711 local terms energy: -136.484281 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -430.394310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.394310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.381544 (E_RNA) where: Base-Base interactions energy: -290.329 where: short stacking energy: -124.576 Base-Backbone interact. energy: -0.321 local terms energy: -141.731544 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 1.987 (S_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: 364 Temperature: 1.150000 Total energy: -424.216208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.216208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.534448 (E_RNA) where: Base-Base interactions energy: -290.278 where: short stacking energy: -130.079 Base-Backbone interact. energy: -0.301 local terms energy: -133.956085 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -378.484364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.484364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.595455 (E_RNA) where: Base-Base interactions energy: -242.822 where: short stacking energy: -110.219 Base-Backbone interact. energy: -0.095 local terms energy: -135.678240 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -31.715 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -379.247542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.247542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.423612 (E_RNA) where: Base-Base interactions energy: -249.697 where: short stacking energy: -117.822 Base-Backbone interact. energy: -1.067 local terms energy: -128.659512 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -34.721 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: 364 Temperature: 1.300000 Total energy: -360.075483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.075483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.866059 (E_RNA) where: Base-Base interactions energy: -235.407 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.493 local terms energy: -125.966815 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -361.407188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.407188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.764655 (E_RNA) where: Base-Base interactions energy: -256.071 where: short stacking energy: -112.400 Base-Backbone interact. energy: -0.328 local terms energy: -105.366137 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -483.948795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.948795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948795 (E_RNA) where: Base-Base interactions energy: -328.840 where: short stacking energy: -140.881 Base-Backbone interact. energy: -0.220 local terms energy: -154.889450 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: -0.000 (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: 365 Temperature: 0.950000 Total energy: -480.119914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.119914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.217476 (E_RNA) where: Base-Base interactions energy: -329.326 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.101 local terms energy: -150.790362 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -37.550 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: 365 Temperature: 1.000000 Total energy: -470.129384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.129384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.262805 (E_RNA) where: Base-Base interactions energy: -328.639 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.075 local terms energy: -141.548794 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -442.982399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.982399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.004067 (E_RNA) where: Base-Base interactions energy: -305.643 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.570 local terms energy: -137.791779 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -442.123669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.123669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.553527 (E_RNA) where: Base-Base interactions energy: -306.644 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.452 local terms energy: -135.457858 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -447.705813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.705813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.059506 (E_RNA) where: Base-Base interactions energy: -313.590 where: short stacking energy: -141.002 Base-Backbone interact. energy: 0.456 local terms energy: -134.925253 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -43.783 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: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -411.835940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.835940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.871034 (E_RNA) where: Base-Base interactions energy: -271.635 where: short stacking energy: -128.544 Base-Backbone interact. energy: -0.016 local terms energy: -140.220074 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -43.738 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -385.576536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.576536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.061537 (E_RNA) where: Base-Base interactions energy: -265.419 where: short stacking energy: -131.646 Base-Backbone interact. energy: -0.043 local terms energy: -120.599474 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -40.371 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: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -347.350155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.350155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.011080 (E_RNA) where: Base-Base interactions energy: -241.414 where: short stacking energy: -101.098 Base-Backbone interact. energy: -0.118 local terms energy: -107.478920 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -339.988596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.988596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.975414 (E_RNA) where: Base-Base interactions energy: -235.795 where: short stacking energy: -102.472 Base-Backbone interact. energy: -0.233 local terms energy: -104.947047 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -27.983 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: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -475.915950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.915950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.359264 (E_RNA) where: Base-Base interactions energy: -326.268 where: short stacking energy: -143.077 Base-Backbone interact. energy: 1.898 local terms energy: -151.989210 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -39.975 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -479.883068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.883068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.072338 (E_RNA) where: Base-Base interactions energy: -334.911 where: short stacking energy: -141.998 Base-Backbone interact. energy: -0.287 local terms energy: -144.874513 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -39.204 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -461.153879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.153879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.270707 (E_RNA) where: Base-Base interactions energy: -315.142 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.713 local terms energy: -145.416123 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -39.343 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: 366 Temperature: 1.050000 Total energy: -437.314625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.314625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.229784 (E_RNA) where: Base-Base interactions energy: -293.110 where: short stacking energy: -137.183 Base-Backbone interact. energy: 0.400 local terms energy: -145.519304 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -436.264258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.264258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.565492 (E_RNA) where: Base-Base interactions energy: -295.852 where: short stacking energy: -137.537 Base-Backbone interact. energy: -0.376 local terms energy: -140.337261 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -41.837 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -434.853544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.853544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.827660 (E_RNA) where: Base-Base interactions energy: -293.278 where: short stacking energy: -135.859 Base-Backbone interact. energy: -0.001 local terms energy: -144.548361 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -43.519 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -374.459280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.459280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.643148 (E_RNA) where: Base-Base interactions energy: -261.160 where: short stacking energy: -124.183 Base-Backbone interact. energy: -0.206 local terms energy: -113.277745 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -33.666 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -388.053348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.053348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.669586 (E_RNA) where: Base-Base interactions energy: -257.145 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.006 local terms energy: -133.518617 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 2.616 (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: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -345.707643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.707643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.896048 (E_RNA) where: Base-Base interactions energy: -228.680 where: short stacking energy: -101.289 Base-Backbone interact. energy: -0.249 local terms energy: -116.967053 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -345.694018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.694018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.809351 (E_RNA) where: Base-Base interactions energy: -225.563 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.958 local terms energy: -121.288959 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -30.391 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -483.685626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.685626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891820 (E_RNA) where: Base-Base interactions energy: -331.669 where: short stacking energy: -142.103 Base-Backbone interact. energy: 0.267 local terms energy: -152.489715 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -39.506 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: 367 Temperature: 0.950000 Total energy: -470.301783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.301783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.653289 (E_RNA) where: Base-Base interactions energy: -328.998 where: short stacking energy: -146.876 Base-Backbone interact. energy: -0.315 local terms energy: -141.340216 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -36.295 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: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -451.084343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.084343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.218820 (E_RNA) where: Base-Base interactions energy: -309.876 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.734 local terms energy: -140.608262 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -38.599 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -447.916844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.916844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.198814 (E_RNA) where: Base-Base interactions energy: -306.838 where: short stacking energy: -136.172 Base-Backbone interact. energy: -0.293 local terms energy: -141.068026 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -46.447 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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -423.773487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.773487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.566878 (E_RNA) where: Base-Base interactions energy: -293.623 where: short stacking energy: -121.503 Base-Backbone interact. energy: -1.230 local terms energy: -130.714373 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -36.365 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: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -435.169584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.169584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.391145 (E_RNA) where: Base-Base interactions energy: -300.102 where: short stacking energy: -115.224 Base-Backbone interact. energy: -0.731 local terms energy: -134.558336 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -397.262695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.262695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.685233 (E_RNA) where: Base-Base interactions energy: -264.034 where: short stacking energy: -122.120 Base-Backbone interact. energy: -0.240 local terms energy: -133.411144 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -372.438573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.438573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.293536 (E_RNA) where: Base-Base interactions energy: -245.335 where: short stacking energy: -108.969 Base-Backbone interact. energy: 0.734 local terms energy: -129.692500 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -366.283886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.283886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.992086 (E_RNA) where: Base-Base interactions energy: -251.394 where: short stacking energy: -107.396 Base-Backbone interact. energy: -1.266 local terms energy: -114.332033 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -27.174 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: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -339.871752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.429728 (E_RNA) where: Base-Base interactions energy: -230.450 where: short stacking energy: -103.570 Base-Backbone interact. energy: -0.264 local terms energy: -109.715504 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -473.983845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.983845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.084624 (E_RNA) where: Base-Base interactions energy: -330.558 where: short stacking energy: -134.951 Base-Backbone interact. energy: 0.287 local terms energy: -143.813774 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -42.445 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -478.952116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.952116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.068531 (E_RNA) where: Base-Base interactions energy: -328.735 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.946 local terms energy: -149.387565 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -457.308748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.308748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.333441 (E_RNA) where: Base-Base interactions energy: -331.870 where: short stacking energy: -139.687 Base-Backbone interact. energy: 0.340 local terms energy: -125.803229 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -37.324 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -448.961781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.961781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.358331 (E_RNA) where: Base-Base interactions energy: -298.263 where: short stacking energy: -146.603 Base-Backbone interact. energy: -0.340 local terms energy: -150.754699 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -45.226 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: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -443.830557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.830557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.164158 (E_RNA) where: Base-Base interactions energy: -312.684 where: short stacking energy: -131.147 Base-Backbone interact. energy: -0.408 local terms energy: -131.071668 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -38.758 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -424.095454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.095454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.479376 (E_RNA) where: Base-Base interactions energy: -290.024 where: short stacking energy: -129.358 Base-Backbone interact. energy: 2.081 local terms energy: -137.536288 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -377.824887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.824887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.938988 (E_RNA) where: Base-Base interactions energy: -247.085 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.318 local terms energy: -130.535826 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -33.445 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: 368 Temperature: 1.250000 Total energy: -364.181969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.181969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.492605 (E_RNA) where: Base-Base interactions energy: -262.512 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.079 local terms energy: -102.902178 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -33.435 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: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -358.804365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.804365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.897491 (E_RNA) where: Base-Base interactions energy: -241.269 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.953 local terms energy: -116.675649 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -356.520649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.520649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.427614 (E_RNA) where: Base-Base interactions energy: -247.889 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.487 local terms energy: -109.051543 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -26.328 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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -475.460474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.460474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.667199 (E_RNA) where: Base-Base interactions energy: -333.807 where: short stacking energy: -132.999 Base-Backbone interact. energy: -0.736 local terms energy: -141.124719 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -39.085 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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -470.028878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.028878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124220 (E_RNA) where: Base-Base interactions energy: -331.896 where: short stacking energy: -136.125 Base-Backbone interact. energy: -1.238 local terms energy: -136.989803 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -36.323 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: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -448.390559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.390559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.051697 (E_RNA) where: Base-Base interactions energy: -309.035 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.061 local terms energy: -139.955630 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -43.414 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -444.168828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.168828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.497257 (E_RNA) where: Base-Base interactions energy: -304.684 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.064 local terms energy: -139.749376 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -427.782114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.782114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.973740 (E_RNA) where: Base-Base interactions energy: -300.963 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.219 local terms energy: -128.791866 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -414.664445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.664445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.843157 (E_RNA) where: Base-Base interactions energy: -278.864 where: short stacking energy: -125.927 Base-Backbone interact. energy: -0.281 local terms energy: -135.697933 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -374.628260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.628260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.918574 (E_RNA) where: Base-Base interactions energy: -246.999 where: short stacking energy: -108.536 Base-Backbone interact. energy: 0.664 local terms energy: -128.583709 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -32.833 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: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -384.130394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.130394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.470222 (E_RNA) where: Base-Base interactions energy: -245.322 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.484 local terms energy: -138.664121 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -340.419701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.419701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.482950 (E_RNA) where: Base-Base interactions energy: -226.283 where: short stacking energy: -99.011 Base-Backbone interact. energy: -0.299 local terms energy: -113.901060 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -356.685208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.262997 (E_RNA) where: Base-Base interactions energy: -244.489 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.572 local terms energy: -112.201339 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -479.965614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.965614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.100016 (E_RNA) where: Base-Base interactions energy: -327.561 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.334 local terms energy: -152.204813 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -37.934 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: 370 Temperature: 0.950000 Total energy: -471.783180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.783180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.007984 (E_RNA) where: Base-Base interactions energy: -332.613 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.430 local terms energy: -138.964911 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -451.579485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.579485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.819756 (E_RNA) where: Base-Base interactions energy: -312.036 where: short stacking energy: -143.963 Base-Backbone interact. energy: -0.051 local terms energy: -139.732358 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -456.803911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.803911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.055091 (E_RNA) where: Base-Base interactions energy: -304.518 where: short stacking energy: -136.944 Base-Backbone interact. energy: -0.002 local terms energy: -154.535259 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -434.644352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.644352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.825291 (E_RNA) where: Base-Base interactions energy: -299.485 where: short stacking energy: -136.843 Base-Backbone interact. energy: -0.047 local terms energy: -137.293990 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -431.455659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.455659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.902827 (E_RNA) where: Base-Base interactions energy: -297.263 where: short stacking energy: -129.262 Base-Backbone interact. energy: -1.727 local terms energy: -132.912163 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -384.681527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.681527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.922288 (E_RNA) where: Base-Base interactions energy: -260.618 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.345 local terms energy: -123.958996 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -375.862813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.862813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.133073 (E_RNA) where: Base-Base interactions energy: -259.167 where: short stacking energy: -115.759 Base-Backbone interact. energy: 0.505 local terms energy: -117.471121 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -25.282 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -358.460451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.460451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.702868 (E_RNA) where: Base-Base interactions energy: -239.898 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.651 local terms energy: -118.154303 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -31.299 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: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -351.160458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.160458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.279257 (E_RNA) where: Base-Base interactions energy: -236.757 where: short stacking energy: -107.126 Base-Backbone interact. energy: -0.230 local terms energy: -114.292587 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -485.235871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.235871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.417385 (E_RNA) where: Base-Base interactions energy: -343.633 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.262 local terms energy: -141.522072 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -477.005464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.005464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.480193 (E_RNA) where: Base-Base interactions energy: -338.932 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.720 local terms energy: -137.828565 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -36.474 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -453.533889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.533889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.679963 (E_RNA) where: Base-Base interactions energy: -304.451 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.200 local terms energy: -149.028496 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -453.899738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.899738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.409198 (E_RNA) where: Base-Base interactions energy: -305.573 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.223 local terms energy: -148.613162 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -39.255 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -428.349488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.349488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.966735 (E_RNA) where: Base-Base interactions energy: -287.248 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.014 local terms energy: -142.704995 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -420.412151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.412151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.702262 (E_RNA) where: Base-Base interactions energy: -299.715 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.241 local terms energy: -120.746622 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -370.188808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.188808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.438971 (E_RNA) where: Base-Base interactions energy: -246.490 where: short stacking energy: -116.548 Base-Backbone interact. energy: -0.024 local terms energy: -123.925121 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -370.454732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.454732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.614332 (E_RNA) where: Base-Base interactions energy: -238.837 where: short stacking energy: -122.840 Base-Backbone interact. energy: 2.845 local terms energy: -134.622935 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -369.816655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.816655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.943931 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.091 local terms energy: -115.162621 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -34.223 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -374.633620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.633620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.322903 (E_RNA) where: Base-Base interactions energy: -259.206 where: short stacking energy: -111.523 Base-Backbone interact. energy: -0.932 local terms energy: -115.185712 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -480.912854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.912854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.040169 (E_RNA) where: Base-Base interactions energy: -330.982 where: short stacking energy: -131.279 Base-Backbone interact. energy: -0.332 local terms energy: -149.725929 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -40.733 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -480.967519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.967519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.126756 (E_RNA) where: Base-Base interactions energy: -337.217 where: short stacking energy: -145.829 Base-Backbone interact. energy: 0.602 local terms energy: -144.512136 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -451.036766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.036766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.226333 (E_RNA) where: Base-Base interactions energy: -309.009 where: short stacking energy: -136.125 Base-Backbone interact. energy: 0.706 local terms energy: -142.923363 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -447.588764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.588764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.607866 (E_RNA) where: Base-Base interactions energy: -305.085 where: short stacking energy: -141.920 Base-Backbone interact. energy: -0.144 local terms energy: -143.378450 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -44.607 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: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -440.881019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.881019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.421600 (E_RNA) where: Base-Base interactions energy: -308.470 where: short stacking energy: -144.352 Base-Backbone interact. energy: -0.042 local terms energy: -133.910256 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -42.821 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -423.627249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.627249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.741707 (E_RNA) where: Base-Base interactions energy: -284.388 where: short stacking energy: -138.641 Base-Backbone interact. energy: -0.705 local terms energy: -138.648709 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -392.801302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.801302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.972556 (E_RNA) where: Base-Base interactions energy: -261.891 where: short stacking energy: -127.339 Base-Backbone interact. energy: 0.295 local terms energy: -131.376736 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -374.585795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.585795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.914542 (E_RNA) where: Base-Base interactions energy: -242.361 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.578 local terms energy: -131.975174 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -352.229158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.229158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.431119 (E_RNA) where: Base-Base interactions energy: -228.272 where: short stacking energy: -100.443 Base-Backbone interact. energy: -0.243 local terms energy: -123.915794 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -27.297 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: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -363.163607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.163607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.466537 (E_RNA) where: Base-Base interactions energy: -254.209 where: short stacking energy: -124.868 Base-Backbone interact. energy: -1.045 local terms energy: -108.212415 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -30.708 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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -479.442157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.442157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.617120 (E_RNA) where: Base-Base interactions energy: -326.664 where: short stacking energy: -138.840 Base-Backbone interact. energy: -0.493 local terms energy: -152.460345 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -39.290 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: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -483.288270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.288270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.405152 (E_RNA) where: Base-Base interactions energy: -330.067 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.151 local terms energy: -153.187192 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -39.165 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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -448.488274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.488274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.048683 (E_RNA) where: Base-Base interactions energy: -301.613 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.600 local terms energy: -146.835510 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -45.273 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: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -436.663807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.663807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.719754 (E_RNA) where: Base-Base interactions energy: -301.775 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.230 local terms energy: -135.715003 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -40.839 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -437.783396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.783396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.121032 (E_RNA) where: Base-Base interactions energy: -300.767 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.058 local terms energy: -138.296486 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -43.277 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: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -411.444630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.444630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.728634 (E_RNA) where: Base-Base interactions energy: -273.915 where: short stacking energy: -130.919 Base-Backbone interact. energy: 0.219 local terms energy: -138.033023 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -378.278735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.278735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.504645 (E_RNA) where: Base-Base interactions energy: -254.485 where: short stacking energy: -118.810 Base-Backbone interact. energy: -0.115 local terms energy: -123.903946 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -377.154817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.154817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.318827 (E_RNA) where: Base-Base interactions energy: -251.273 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.110 local terms energy: -125.935555 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -40.211 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: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -344.546929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.546929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.908665 (E_RNA) where: Base-Base interactions energy: -234.367 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.016 local terms energy: -112.524930 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -349.812469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.812469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.668277 (E_RNA) where: Base-Base interactions energy: -239.507 where: short stacking energy: -108.159 Base-Backbone interact. energy: -0.077 local terms energy: -111.084544 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -470.205237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.205237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.483100 (E_RNA) where: Base-Base interactions energy: -328.769 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.173 local terms energy: -141.542040 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -36.508 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -474.987347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.987347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.992855 (E_RNA) where: Base-Base interactions energy: -328.154 where: short stacking energy: -140.256 Base-Backbone interact. energy: 1.635 local terms energy: -148.473663 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -451.727058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.727058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.024801 (E_RNA) where: Base-Base interactions energy: -309.339 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.005 local terms energy: -142.680759 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -42.021 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -428.274028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.274028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.353496 (E_RNA) where: Base-Base interactions energy: -294.549 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.912 local terms energy: -133.892179 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -37.029 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: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -439.396007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.396007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.527574 (E_RNA) where: Base-Base interactions energy: -287.603 where: short stacking energy: -143.780 Base-Backbone interact. energy: 1.041 local terms energy: -152.965807 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -44.487 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -391.844133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.844133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.970336 (E_RNA) where: Base-Base interactions energy: -260.549 where: short stacking energy: -124.969 Base-Backbone interact. energy: -0.717 local terms energy: -130.704316 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -397.922222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.922222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.194333 (E_RNA) where: Base-Base interactions energy: -272.847 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.269 local terms energy: -125.078239 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -38.314 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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -363.328861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.328861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.774409 (E_RNA) where: Base-Base interactions energy: -248.480 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.577 local terms energy: -114.717615 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -367.937637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.937637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.573691 (E_RNA) where: Base-Base interactions energy: -250.350 where: short stacking energy: -116.081 Base-Backbone interact. energy: -0.159 local terms energy: -119.064701 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -35.236 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -344.160250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.160250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.364833 (E_RNA) where: Base-Base interactions energy: -235.327 where: short stacking energy: -105.106 Base-Backbone interact. energy: -0.397 local terms energy: -111.640562 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -24.429 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -471.018753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.018753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.190317 (E_RNA) where: Base-Base interactions energy: -327.625 where: short stacking energy: -134.580 Base-Backbone interact. energy: -0.219 local terms energy: -143.346515 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -470.739464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.739464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.390668 (E_RNA) where: Base-Base interactions energy: -316.529 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.014 local terms energy: -154.847563 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -44.222 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -464.865959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.865959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.935228 (E_RNA) where: Base-Base interactions energy: -326.668 where: short stacking energy: -135.030 Base-Backbone interact. energy: 0.844 local terms energy: -139.111275 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -448.379402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.379402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.482871 (E_RNA) where: Base-Base interactions energy: -307.474 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.632 local terms energy: -140.376789 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -42.330 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -430.711749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.711749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.886021 (E_RNA) where: Base-Base interactions energy: -293.373 where: short stacking energy: -126.448 Base-Backbone interact. energy: -0.623 local terms energy: -137.889637 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -41.112 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -412.276571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.276571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.809327 (E_RNA) where: Base-Base interactions energy: -281.616 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.005 local terms energy: -131.188513 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -416.941179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.941179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.090183 (E_RNA) where: Base-Base interactions energy: -282.499 where: short stacking energy: -118.863 Base-Backbone interact. energy: 0.797 local terms energy: -135.388155 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -30.472 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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -390.187139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.187139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.153867 (E_RNA) where: Base-Base interactions energy: -271.783 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.817 local terms energy: -119.554063 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -364.833241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.833241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.774603 (E_RNA) where: Base-Base interactions energy: -239.260 where: short stacking energy: -110.702 Base-Backbone interact. energy: -0.283 local terms energy: -126.231746 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -355.661407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.661407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.045327 (E_RNA) where: Base-Base interactions energy: -233.871 where: short stacking energy: -108.797 Base-Backbone interact. energy: -0.421 local terms energy: -121.753567 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -473.867401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.867401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.947661 (E_RNA) where: Base-Base interactions energy: -317.353 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.133 local terms energy: -156.461966 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -44.866 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -474.699031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.699031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.250808 (E_RNA) where: Base-Base interactions energy: -334.757 where: short stacking energy: -148.203 Base-Backbone interact. energy: 1.929 local terms energy: -142.422588 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -446.094489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.094489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.339265 (E_RNA) where: Base-Base interactions energy: -300.684 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.005 local terms energy: -145.650179 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -466.143243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.143243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.397937 (E_RNA) where: Base-Base interactions energy: -319.187 where: short stacking energy: -138.022 Base-Backbone interact. energy: -1.065 local terms energy: -146.146049 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -37.323 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -441.302807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.302807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.320058 (E_RNA) where: Base-Base interactions energy: -303.408 where: short stacking energy: -133.086 Base-Backbone interact. energy: -0.097 local terms energy: -137.814361 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -425.421243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.421243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.048414 (E_RNA) where: Base-Base interactions energy: -287.905 where: short stacking energy: -128.906 Base-Backbone interact. energy: -0.366 local terms energy: -137.777273 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -40.577 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: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -413.530294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.530294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.588474 (E_RNA) where: Base-Base interactions energy: -293.081 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.258 local terms energy: -122.249957 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -41.358 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: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -370.962163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.962163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.271559 (E_RNA) where: Base-Base interactions energy: -248.970 where: short stacking energy: -115.695 Base-Backbone interact. energy: -0.174 local terms energy: -122.127963 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -32.307 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: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -356.228560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.228560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.498240 (E_RNA) where: Base-Base interactions energy: -242.545 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.165 local terms energy: -113.787711 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -37.545 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -367.295210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.295210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.408769 (E_RNA) where: Base-Base interactions energy: -260.714 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.240 local terms energy: -107.454941 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -462.315042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.315042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.467398 (E_RNA) where: Base-Base interactions energy: -309.677 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.055 local terms energy: -152.735442 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -457.082860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.082860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.109686 (E_RNA) where: Base-Base interactions energy: -304.572 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.592 local terms energy: -151.945608 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -461.115504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.115504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.222959 (E_RNA) where: Base-Base interactions energy: -323.583 where: short stacking energy: -140.754 Base-Backbone interact. energy: -0.451 local terms energy: -137.188914 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -444.267425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.267425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.721079 (E_RNA) where: Base-Base interactions energy: -302.198 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.061 local terms energy: -142.462574 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -44.471 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -444.306252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.306252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.742715 (E_RNA) where: Base-Base interactions energy: -315.225 where: short stacking energy: -131.054 Base-Backbone interact. energy: -0.087 local terms energy: -129.430381 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -412.737749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.737749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.318998 (E_RNA) where: Base-Base interactions energy: -280.802 where: short stacking energy: -134.337 Base-Backbone interact. energy: -0.124 local terms energy: -132.392565 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -420.918853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.918853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.037131 (E_RNA) where: Base-Base interactions energy: -287.330 where: short stacking energy: -134.957 Base-Backbone interact. energy: -0.006 local terms energy: -133.701056 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -402.798582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.798582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.923878 (E_RNA) where: Base-Base interactions energy: -280.727 where: short stacking energy: -117.437 Base-Backbone interact. energy: -0.069 local terms energy: -122.128384 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -36.685 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: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -361.525674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.525674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.905560 (E_RNA) where: Base-Base interactions energy: -238.753 where: short stacking energy: -121.852 Base-Backbone interact. energy: -0.054 local terms energy: -123.098662 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -355.936557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.936557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.313670 (E_RNA) where: Base-Base interactions energy: -244.515 where: short stacking energy: -104.399 Base-Backbone interact. energy: -0.292 local terms energy: -111.506751 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -28.369 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: 378 Temperature: 0.900000 Total energy: -466.949392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.949392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.068112 (E_RNA) where: Base-Base interactions energy: -324.775 where: short stacking energy: -149.857 Base-Backbone interact. energy: -0.172 local terms energy: -142.121071 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -450.451849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.451849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.555886 (E_RNA) where: Base-Base interactions energy: -309.521 where: short stacking energy: -145.708 Base-Backbone interact. energy: -0.649 local terms energy: -140.385650 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -39.195 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: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -454.803024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.803024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.518426 (E_RNA) where: Base-Base interactions energy: -313.719 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.025 local terms energy: -142.774059 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -45.983 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -453.346559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.346559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.438856 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -136.236 Base-Backbone interact. energy: -1.100 local terms energy: -125.135413 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -38.339 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: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -437.050042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.050042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.216436 (E_RNA) where: Base-Base interactions energy: -297.216 where: short stacking energy: -131.203 Base-Backbone interact. energy: -0.729 local terms energy: -139.270892 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -38.764 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -426.986232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.986232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.554866 (E_RNA) where: Base-Base interactions energy: -291.945 where: short stacking energy: -125.462 Base-Backbone interact. energy: -0.909 local terms energy: -134.700465 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.806 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: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -393.967799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.967799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.078993 (E_RNA) where: Base-Base interactions energy: -278.632 where: short stacking energy: -133.297 Base-Backbone interact. energy: -0.132 local terms energy: -116.314906 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -38.567 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: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -397.165461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.165461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.221960 (E_RNA) where: Base-Base interactions energy: -275.226 where: short stacking energy: -122.896 Base-Backbone interact. energy: -0.370 local terms energy: -124.626580 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -349.820282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.820282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.156829 (E_RNA) where: Base-Base interactions energy: -233.287 where: short stacking energy: -110.392 Base-Backbone interact. energy: -1.309 local terms energy: -116.560069 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -31.542 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -374.921574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.921574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.792505 (E_RNA) where: Base-Base interactions energy: -251.915 where: short stacking energy: -114.738 Base-Backbone interact. energy: -1.092 local terms energy: -122.784866 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -467.495225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.495225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.551095 (E_RNA) where: Base-Base interactions energy: -317.097 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.045 local terms energy: -150.409223 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -454.742822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.742822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.949268 (E_RNA) where: Base-Base interactions energy: -313.114 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.065 local terms energy: -141.770848 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -39.604 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: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -445.480905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.480905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.292375 (E_RNA) where: Base-Base interactions energy: -305.317 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.287 local terms energy: -140.688692 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -453.034638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.034638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.154857 (E_RNA) where: Base-Base interactions energy: -316.330 where: short stacking energy: -132.972 Base-Backbone interact. energy: -0.076 local terms energy: -136.748404 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -437.452139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.452139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.689054 (E_RNA) where: Base-Base interactions energy: -294.973 where: short stacking energy: -127.888 Base-Backbone interact. energy: -0.628 local terms energy: -142.088444 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -377.774243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.774243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.272942 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.415 local terms energy: -129.230582 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -410.139039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.139039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.363330 (E_RNA) where: Base-Base interactions energy: -279.914 where: short stacking energy: -130.182 Base-Backbone interact. energy: -0.398 local terms energy: -130.051646 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -414.264173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.264173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.045349 (E_RNA) where: Base-Base interactions energy: -281.129 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.372 local terms energy: -134.545076 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -366.542023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.542023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.832654 (E_RNA) where: Base-Base interactions energy: -254.570 where: short stacking energy: -91.017 Base-Backbone interact. energy: -1.166 local terms energy: -111.096165 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -25.392 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: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -384.076388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.076388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.250206 (E_RNA) where: Base-Base interactions energy: -252.722 where: short stacking energy: -116.112 Base-Backbone interact. energy: -0.829 local terms energy: -130.699591 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -469.137297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.137297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.209765 (E_RNA) where: Base-Base interactions energy: -321.694 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.756 local terms energy: -146.760309 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -461.867458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.867458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.882990 (E_RNA) where: Base-Base interactions energy: -314.536 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.383 local terms energy: -146.964575 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -44.250 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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -460.952405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.952405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.531234 (E_RNA) where: Base-Base interactions energy: -318.475 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.288 local terms energy: -142.767794 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -434.245550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.245550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.335529 (E_RNA) where: Base-Base interactions energy: -293.800 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.707 local terms energy: -140.827856 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -425.325004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.325004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.447991 (E_RNA) where: Base-Base interactions energy: -287.181 where: short stacking energy: -135.418 Base-Backbone interact. energy: -0.522 local terms energy: -137.745702 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -392.567129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.129139 (E_RNA) where: Base-Base interactions energy: -257.142 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.111 local terms energy: -135.876756 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -418.782834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.782834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.992546 (E_RNA) where: Base-Base interactions energy: -279.976 where: short stacking energy: -140.033 Base-Backbone interact. energy: -0.594 local terms energy: -138.422536 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -39.319 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -372.054832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.054832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.827390 (E_RNA) where: Base-Base interactions energy: -238.870 where: short stacking energy: -123.606 Base-Backbone interact. energy: -0.525 local terms energy: -133.432712 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -36.209 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: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -356.618596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.618596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.049397 (E_RNA) where: Base-Base interactions energy: -245.439 where: short stacking energy: -96.474 Base-Backbone interact. energy: -0.086 local terms energy: -111.523840 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -30.055 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -365.997700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.997700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.393493 (E_RNA) where: Base-Base interactions energy: -247.004 where: short stacking energy: -127.004 Base-Backbone interact. energy: -0.515 local terms energy: -118.874164 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -477.007928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.007928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.236123 (E_RNA) where: Base-Base interactions energy: -335.139 where: short stacking energy: -149.056 Base-Backbone interact. energy: 1.449 local terms energy: -143.545974 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -41.309 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -462.190032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.190032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.621980 (E_RNA) where: Base-Base interactions energy: -324.467 where: short stacking energy: -141.126 Base-Backbone interact. energy: -0.103 local terms energy: -138.052111 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -446.224420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.224420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.613465 (E_RNA) where: Base-Base interactions energy: -301.533 where: short stacking energy: -134.916 Base-Backbone interact. energy: -0.173 local terms energy: -146.907284 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -431.341318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.341318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.629159 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.086 local terms energy: -141.719207 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -43.459 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: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -422.057797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.057797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.353618 (E_RNA) where: Base-Base interactions energy: -282.113 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.641 local terms energy: -140.599602 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -408.040338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.040338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.787542 (E_RNA) where: Base-Base interactions energy: -276.541 where: short stacking energy: -121.549 Base-Backbone interact. energy: -0.739 local terms energy: -131.508059 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -37.526 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -379.363266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.363266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.938388 (E_RNA) where: Base-Base interactions energy: -249.964 where: short stacking energy: -125.389 Base-Backbone interact. energy: -0.046 local terms energy: -129.928327 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -34.630 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -350.505590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.505590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.743171 (E_RNA) where: Base-Base interactions energy: -234.030 where: short stacking energy: -112.513 Base-Backbone interact. energy: -0.427 local terms energy: -116.286214 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -356.310588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.310588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.520152 (E_RNA) where: Base-Base interactions energy: -238.867 where: short stacking energy: -120.623 Base-Backbone interact. energy: -0.766 local terms energy: -116.887516 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -363.301783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.301783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.984989 (E_RNA) where: Base-Base interactions energy: -251.629 where: short stacking energy: -107.020 Base-Backbone interact. energy: 0.790 local terms energy: -113.146532 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -468.095715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.095715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.369973 (E_RNA) where: Base-Base interactions energy: -325.640 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.771 local terms energy: -141.958097 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -38.730 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -476.855069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.855069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.261062 (E_RNA) where: Base-Base interactions energy: -321.587 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.001 local terms energy: -155.672773 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -453.479892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.479892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.082557 (E_RNA) where: Base-Base interactions energy: -312.154 where: short stacking energy: -143.584 Base-Backbone interact. energy: 0.682 local terms energy: -143.610327 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -44.712 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: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -452.044700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.044700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.596292 (E_RNA) where: Base-Base interactions energy: -298.836 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.846 local terms energy: -152.914301 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -428.271419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.271419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.674671 (E_RNA) where: Base-Base interactions energy: -293.406 where: short stacking energy: -133.066 Base-Backbone interact. energy: -0.244 local terms energy: -135.024894 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -393.205172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.205172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.506047 (E_RNA) where: Base-Base interactions energy: -262.125 where: short stacking energy: -128.218 Base-Backbone interact. energy: -1.065 local terms energy: -130.316029 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -380.835510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.835510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.021319 (E_RNA) where: Base-Base interactions energy: -251.799 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.088 local terms energy: -129.134745 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -32.376 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -368.328996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.328996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.595742 (E_RNA) where: Base-Base interactions energy: -243.823 where: short stacking energy: -113.207 Base-Backbone interact. energy: -0.469 local terms energy: -124.303577 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -344.232359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.232359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.433600 (E_RNA) where: Base-Base interactions energy: -237.616 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.680 local terms energy: -107.137656 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -33.559 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -393.190303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.190303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.394288 (E_RNA) where: Base-Base interactions energy: -261.975 where: short stacking energy: -118.673 Base-Backbone interact. energy: 1.374 local terms energy: -132.793461 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -463.657563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.657563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.727300 (E_RNA) where: Base-Base interactions energy: -324.897 where: short stacking energy: -139.465 Base-Backbone interact. energy: -0.809 local terms energy: -138.021575 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -463.185204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.185204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.454289 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -137.756 Base-Backbone interact. energy: -0.010 local terms energy: -153.415781 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -463.699218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.699218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.744673 (E_RNA) where: Base-Base interactions energy: -319.377 where: short stacking energy: -137.041 Base-Backbone interact. energy: -1.020 local terms energy: -143.347508 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -429.050353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.050353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.174743 (E_RNA) where: Base-Base interactions energy: -299.789 where: short stacking energy: -130.976 Base-Backbone interact. energy: -0.698 local terms energy: -128.687187 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -438.346468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.346468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.770377 (E_RNA) where: Base-Base interactions energy: -290.448 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.050 local terms energy: -148.272626 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -45.514 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -384.991535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.991535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.906564 (E_RNA) where: Base-Base interactions energy: -247.193 where: short stacking energy: -117.321 Base-Backbone interact. energy: -0.212 local terms energy: -138.501795 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -369.656602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.656602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.955774 (E_RNA) where: Base-Base interactions energy: -254.323 where: short stacking energy: -117.519 Base-Backbone interact. energy: 1.576 local terms energy: -117.209284 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -367.591537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.591537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.019433 (E_RNA) where: Base-Base interactions energy: -247.650 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.144 local terms energy: -120.225416 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -31.724 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -351.148486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.148486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.171419 (E_RNA) where: Base-Base interactions energy: -234.525 where: short stacking energy: -104.000 Base-Backbone interact. energy: -0.419 local terms energy: -116.227464 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -349.005081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.005081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.203532 (E_RNA) where: Base-Base interactions energy: -232.468 where: short stacking energy: -99.030 Base-Backbone interact. energy: -0.417 local terms energy: -116.318172 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -29.272 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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -473.577742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.577742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.706368 (E_RNA) where: Base-Base interactions energy: -333.153 where: short stacking energy: -142.386 Base-Backbone interact. energy: -0.828 local terms energy: -139.725299 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -481.405659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.405659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.526550 (E_RNA) where: Base-Base interactions energy: -330.133 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.002 local terms energy: -151.391682 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -45.857 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -440.962784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.962784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.450456 (E_RNA) where: Base-Base interactions energy: -304.272 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.078 local terms energy: -138.099796 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -38.302 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -462.785357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.785357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.115654 (E_RNA) where: Base-Base interactions energy: -322.359 where: short stacking energy: -131.050 Base-Backbone interact. energy: -0.420 local terms energy: -140.337001 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -38.256 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -438.086697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.086697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.242875 (E_RNA) where: Base-Base interactions energy: -299.659 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.243 local terms energy: -138.341081 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -43.095 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: 384 Temperature: 1.150000 Total energy: -429.884841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.884841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.283565 (E_RNA) where: Base-Base interactions energy: -286.988 where: short stacking energy: -137.256 Base-Backbone interact. energy: -0.280 local terms energy: -143.015692 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -38.743 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: 384 Temperature: 1.200000 Total energy: -374.120248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.120248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.345478 (E_RNA) where: Base-Base interactions energy: -246.755 where: short stacking energy: -118.744 Base-Backbone interact. energy: -0.216 local terms energy: -127.373775 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -33.024 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -371.033209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.033209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.380588 (E_RNA) where: Base-Base interactions energy: -262.736 where: short stacking energy: -116.426 Base-Backbone interact. energy: 0.291 local terms energy: -108.935015 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -357.017335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.017335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.022255 (E_RNA) where: Base-Base interactions energy: -244.267 where: short stacking energy: -108.799 Base-Backbone interact. energy: -0.087 local terms energy: -112.667701 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -32.633 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: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -365.145850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.145850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.451832 (E_RNA) where: Base-Base interactions energy: -255.402 where: short stacking energy: -116.852 Base-Backbone interact. energy: -1.138 local terms energy: -108.911915 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -33.038 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: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -470.495143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.495143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.533915 (E_RNA) where: Base-Base interactions energy: -319.655 where: short stacking energy: -131.728 Base-Backbone interact. energy: -0.784 local terms energy: -150.095353 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -457.036740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.036740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.688359 (E_RNA) where: Base-Base interactions energy: -313.888 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.301 local terms energy: -143.500261 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -45.275 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: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -453.026433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.026433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.137406 (E_RNA) where: Base-Base interactions energy: -313.039 where: short stacking energy: -149.170 Base-Backbone interact. energy: 0.677 local terms energy: -142.774851 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -442.594443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.594443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.674147 (E_RNA) where: Base-Base interactions energy: -296.500 where: short stacking energy: -137.808 Base-Backbone interact. energy: 0.215 local terms energy: -146.389183 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -448.794345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.794345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.300861 (E_RNA) where: Base-Base interactions energy: -311.063 where: short stacking energy: -144.213 Base-Backbone interact. energy: 0.286 local terms energy: -138.523652 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.941 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -400.226310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.226310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.509100 (E_RNA) where: Base-Base interactions energy: -270.360 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.017 local terms energy: -132.132206 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -422.082510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.082510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.280690 (E_RNA) where: Base-Base interactions energy: -293.127 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.110 local terms energy: -131.043480 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -370.989526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.989526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.325515 (E_RNA) where: Base-Base interactions energy: -249.410 where: short stacking energy: -123.710 Base-Backbone interact. energy: -0.220 local terms energy: -123.695168 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -34.428 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: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -360.411029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.411029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.844420 (E_RNA) where: Base-Base interactions energy: -239.708 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.408 local terms energy: -120.728472 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -364.445812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.445812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.323110 (E_RNA) where: Base-Base interactions energy: -243.788 where: short stacking energy: -109.775 Base-Backbone interact. energy: 0.278 local terms energy: -122.813849 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -464.984892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.984892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.115458 (E_RNA) where: Base-Base interactions energy: -329.518 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.805 local terms energy: -134.792191 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -463.376616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.376616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.584625 (E_RNA) where: Base-Base interactions energy: -309.880 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.422 local terms energy: -153.282213 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -45.619 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -459.333773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.333773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.593844 (E_RNA) where: Base-Base interactions energy: -312.852 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.638 local terms energy: -147.103535 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -44.702 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -440.858075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.858075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.858075 (E_RNA) where: Base-Base interactions energy: -297.316 where: short stacking energy: -146.993 Base-Backbone interact. energy: -0.489 local terms energy: -143.053474 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -437.961150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.961150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.592004 (E_RNA) where: Base-Base interactions energy: -304.788 where: short stacking energy: -129.188 Base-Backbone interact. energy: -0.271 local terms energy: -133.532511 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -35.803 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: 386 Temperature: 1.150000 Total energy: -379.412861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.412861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.763510 (E_RNA) where: Base-Base interactions energy: -271.623 where: short stacking energy: -121.274 Base-Backbone interact. energy: -0.430 local terms energy: -109.710520 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -429.519721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.519721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.979095 (E_RNA) where: Base-Base interactions energy: -290.456 where: short stacking energy: -130.924 Base-Backbone interact. energy: -0.001 local terms energy: -140.522040 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -398.625452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.625452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.239306 (E_RNA) where: Base-Base interactions energy: -271.455 where: short stacking energy: -122.592 Base-Backbone interact. energy: -1.174 local terms energy: -127.610639 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -362.960041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.960041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.646112 (E_RNA) where: Base-Base interactions energy: -248.100 where: short stacking energy: -113.149 Base-Backbone interact. energy: -0.531 local terms energy: -115.015212 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -357.784504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.784504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.911378 (E_RNA) where: Base-Base interactions energy: -233.009 where: short stacking energy: -108.276 Base-Backbone interact. energy: -0.192 local terms energy: -125.711149 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -478.684407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.684407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.755836 (E_RNA) where: Base-Base interactions energy: -328.804 where: short stacking energy: -138.906 Base-Backbone interact. energy: -0.710 local terms energy: -149.241331 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -461.587065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.587065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.013561 (E_RNA) where: Base-Base interactions energy: -325.374 where: short stacking energy: -148.006 Base-Backbone interact. energy: -0.322 local terms energy: -136.317875 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -440.468543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.468543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.599060 (E_RNA) where: Base-Base interactions energy: -285.675 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.633 local terms energy: -154.291335 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -448.366622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.366622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.158098 (E_RNA) where: Base-Base interactions energy: -299.362 where: short stacking energy: -136.257 Base-Backbone interact. energy: 0.574 local terms energy: -150.370973 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -435.341914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.341914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.341914 (E_RNA) where: Base-Base interactions energy: -299.657 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.153 local terms energy: -135.531819 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -430.822467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.822467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.208092 (E_RNA) where: Base-Base interactions energy: -308.877 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.112 local terms energy: -124.218990 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -365.882627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.882627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.376910 (E_RNA) where: Base-Base interactions energy: -254.659 where: short stacking energy: -108.621 Base-Backbone interact. energy: -0.263 local terms energy: -111.455154 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -386.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272141 (E_RNA) where: Base-Base interactions energy: -266.324 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.332 local terms energy: -120.616024 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -368.979277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.979277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.885476 (E_RNA) where: Base-Base interactions energy: -251.343 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.595 local terms energy: -117.948173 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -342.570828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.570828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.998981 (E_RNA) where: Base-Base interactions energy: -230.277 where: short stacking energy: -105.245 Base-Backbone interact. energy: 0.534 local terms energy: -113.256348 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -29.099 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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -468.637690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.637690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.877875 (E_RNA) where: Base-Base interactions energy: -315.652 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.477 local terms energy: -152.748064 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -47.867 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: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -455.977542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.977542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.340963 (E_RNA) where: Base-Base interactions energy: -304.691 where: short stacking energy: -131.525 Base-Backbone interact. energy: 0.218 local terms energy: -151.867835 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -39.138 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -450.566686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.566686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.640053 (E_RNA) where: Base-Base interactions energy: -321.076 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.015 local terms energy: -129.548644 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -438.877971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.877971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.111785 (E_RNA) where: Base-Base interactions energy: -298.145 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.506 local terms energy: -140.460773 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -425.747371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.747371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.048182 (E_RNA) where: Base-Base interactions energy: -290.930 where: short stacking energy: -125.872 Base-Backbone interact. energy: -0.532 local terms energy: -134.585566 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -36.876 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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -417.520062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.520062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.706833 (E_RNA) where: Base-Base interactions energy: -287.426 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.633 local terms energy: -129.648182 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -43.835 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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -366.154666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.154666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.876669 (E_RNA) where: Base-Base interactions energy: -244.511 where: short stacking energy: -115.047 Base-Backbone interact. energy: -0.720 local terms energy: -122.645824 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -30.294 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: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -379.277133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.277133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.436411 (E_RNA) where: Base-Base interactions energy: -254.152 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.138 local terms energy: -125.146185 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -33.808 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: 388 Temperature: 1.300000 Total energy: -365.928428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.928428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.569374 (E_RNA) where: Base-Base interactions energy: -252.126 where: short stacking energy: -123.574 Base-Backbone interact. energy: -0.119 local terms energy: -114.323849 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -342.180999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.180999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.054566 (E_RNA) where: Base-Base interactions energy: -235.529 where: short stacking energy: -104.101 Base-Backbone interact. energy: -0.131 local terms energy: -108.395086 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -26.306 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: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -470.263761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.302850 (E_RNA) where: Base-Base interactions energy: -317.700 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.055 local terms energy: -152.548215 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -45.188 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: 389 Temperature: 0.950000 Total energy: -461.901837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.901837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.141783 (E_RNA) where: Base-Base interactions energy: -309.092 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.089 local terms energy: -152.960755 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -36.012 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: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -454.809065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.809065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.234892 (E_RNA) where: Base-Base interactions energy: -300.689 where: short stacking energy: -139.808 Base-Backbone interact. energy: -1.045 local terms energy: -153.501358 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -435.047563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.047563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.034711 (E_RNA) where: Base-Base interactions energy: -284.625 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.573 local terms energy: -151.837229 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -432.398627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.798901 (E_RNA) where: Base-Base interactions energy: -286.392 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.715 local terms energy: -146.692120 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -41.401 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: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -410.808288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.808288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.872252 (E_RNA) where: Base-Base interactions energy: -271.162 where: short stacking energy: -113.287 Base-Backbone interact. energy: -0.424 local terms energy: -139.285839 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -34.378 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -386.319356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.319356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.666752 (E_RNA) where: Base-Base interactions energy: -256.269 where: short stacking energy: -129.003 Base-Backbone interact. energy: -0.181 local terms energy: -130.217112 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -37.901 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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -362.536123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.536123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.699781 (E_RNA) where: Base-Base interactions energy: -245.619 where: short stacking energy: -110.750 Base-Backbone interact. energy: -0.428 local terms energy: -116.652666 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -357.625921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.625921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.286310 (E_RNA) where: Base-Base interactions energy: -235.730 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.095 local terms energy: -122.460554 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -349.956183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.956183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.710663 (E_RNA) where: Base-Base interactions energy: -229.264 where: short stacking energy: -100.219 Base-Backbone interact. energy: -0.174 local terms energy: -121.272395 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -478.136387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.136387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.311173 (E_RNA) where: Base-Base interactions energy: -323.316 where: short stacking energy: -132.587 Base-Backbone interact. energy: -1.091 local terms energy: -153.904465 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -38.583 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: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -455.561930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.561930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.906154 (E_RNA) where: Base-Base interactions energy: -307.147 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.100 local terms energy: -148.659054 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -448.032597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.032597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.103410 (E_RNA) where: Base-Base interactions energy: -300.148 where: short stacking energy: -125.694 Base-Backbone interact. energy: 1.158 local terms energy: -149.113068 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -38.741 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -433.219055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.219055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.926521 (E_RNA) where: Base-Base interactions energy: -299.019 where: short stacking energy: -132.814 Base-Backbone interact. energy: -0.304 local terms energy: -134.603747 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -38.274 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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -426.317874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.317874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.636940 (E_RNA) where: Base-Base interactions energy: -296.673 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.294 local terms energy: -129.669991 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -37.824 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: 390 Temperature: 1.150000 Total energy: -410.391331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.391331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.086388 (E_RNA) where: Base-Base interactions energy: -289.203 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.192 local terms energy: -121.691228 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -422.500369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.500369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.100012 (E_RNA) where: Base-Base interactions energy: -291.645 where: short stacking energy: -115.301 Base-Backbone interact. energy: 0.045 local terms energy: -131.499881 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -366.127597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.127597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.131930 (E_RNA) where: Base-Base interactions energy: -242.294 where: short stacking energy: -110.350 Base-Backbone interact. energy: 1.097 local terms energy: -124.935308 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -364.285820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.285820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.578935 (E_RNA) where: Base-Base interactions energy: -241.948 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.772 local terms energy: -121.858848 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -31.494 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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -340.184882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.184882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.456163 (E_RNA) where: Base-Base interactions energy: -242.947 where: short stacking energy: -105.176 Base-Backbone interact. energy: -0.609 local terms energy: -96.900360 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -28.420 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -484.366289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.366289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.467346 (E_RNA) where: Base-Base interactions energy: -334.095 where: short stacking energy: -142.294 Base-Backbone interact. energy: 0.121 local terms energy: -150.492797 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -39.338 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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -460.555415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.555415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.601716 (E_RNA) where: Base-Base interactions energy: -299.002 where: short stacking energy: -142.050 Base-Backbone interact. energy: -0.171 local terms energy: -161.429311 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -464.898533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.898533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.489240 (E_RNA) where: Base-Base interactions energy: -310.084 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.183 local terms energy: -155.221926 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -41.967 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: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -436.347125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.347125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.267269 (E_RNA) where: Base-Base interactions energy: -308.012 where: short stacking energy: -135.252 Base-Backbone interact. energy: -0.104 local terms energy: -130.150497 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -427.638641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.638641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.261557 (E_RNA) where: Base-Base interactions energy: -310.492 where: short stacking energy: -124.296 Base-Backbone interact. energy: -1.356 local terms energy: -118.413232 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 2.623 (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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -422.533277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.533277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.745271 (E_RNA) where: Base-Base interactions energy: -281.895 where: short stacking energy: -132.387 Base-Backbone interact. energy: -0.001 local terms energy: -140.848617 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -44.094 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -388.571184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.571184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.237902 (E_RNA) where: Base-Base interactions energy: -267.640 where: short stacking energy: -121.176 Base-Backbone interact. energy: -0.913 local terms energy: -120.684800 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -371.862792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.862792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.644664 (E_RNA) where: Base-Base interactions energy: -252.778 where: short stacking energy: -109.573 Base-Backbone interact. energy: 0.311 local terms energy: -121.177685 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -33.522 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -389.146135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.146135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.716132 (E_RNA) where: Base-Base interactions energy: -260.275 where: short stacking energy: -127.297 Base-Backbone interact. energy: -0.007 local terms energy: -129.434598 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -336.523317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.523317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.272819 (E_RNA) where: Base-Base interactions energy: -231.647 where: short stacking energy: -104.322 Base-Backbone interact. energy: -0.405 local terms energy: -105.221471 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -31.495 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: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -464.597052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.597052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.616935 (E_RNA) where: Base-Base interactions energy: -331.755 where: short stacking energy: -137.656 Base-Backbone interact. energy: -0.857 local terms energy: -132.005392 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -452.911687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.911687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.034282 (E_RNA) where: Base-Base interactions energy: -306.770 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.281 local terms energy: -145.982743 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -44.089 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: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -449.890750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.890750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.656072 (E_RNA) where: Base-Base interactions energy: -311.348 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.041 local terms energy: -139.266815 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -457.528851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.528851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.611397 (E_RNA) where: Base-Base interactions energy: -315.503 where: short stacking energy: -123.928 Base-Backbone interact. energy: -0.309 local terms energy: -141.799951 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -37.282 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: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -438.756700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.756700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.969124 (E_RNA) where: Base-Base interactions energy: -303.662 where: short stacking energy: -140.075 Base-Backbone interact. energy: -0.049 local terms energy: -135.258683 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -394.006500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.006500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.737550 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -123.727 Base-Backbone interact. energy: -1.109 local terms energy: -134.398077 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -36.697 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -394.315324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.315324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.747455 (E_RNA) where: Base-Base interactions energy: -264.469 where: short stacking energy: -122.854 Base-Backbone interact. energy: -0.060 local terms energy: -130.218863 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -362.806639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.806639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.247266 (E_RNA) where: Base-Base interactions energy: -238.750 where: short stacking energy: -113.110 Base-Backbone interact. energy: -0.308 local terms energy: -124.189321 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -387.926716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.926716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.692837 (E_RNA) where: Base-Base interactions energy: -272.403 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.692 local terms energy: -115.597794 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -387.094479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.094479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.456415 (E_RNA) where: Base-Base interactions energy: -271.470 where: short stacking energy: -121.121 Base-Backbone interact. energy: -0.677 local terms energy: -115.308829 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -466.539398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.539398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.628424 (E_RNA) where: Base-Base interactions energy: -333.012 where: short stacking energy: -139.118 Base-Backbone interact. energy: 0.530 local terms energy: -134.146648 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -37.581 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -481.319793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.319793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.331495 (E_RNA) where: Base-Base interactions energy: -330.359 where: short stacking energy: -151.635 Base-Backbone interact. energy: 0.538 local terms energy: -152.510677 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.534 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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -450.312268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.312268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.355921 (E_RNA) where: Base-Base interactions energy: -323.202 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.082 local terms energy: -127.071756 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -41.400 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -445.081100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.081100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.313224 (E_RNA) where: Base-Base interactions energy: -309.289 where: short stacking energy: -132.757 Base-Backbone interact. energy: -0.160 local terms energy: -135.864397 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -435.018189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.018189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.481348 (E_RNA) where: Base-Base interactions energy: -306.026 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.095 local terms energy: -129.360272 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -44.403 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: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -377.273428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.273428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.462884 (E_RNA) where: Base-Base interactions energy: -248.864 where: short stacking energy: -111.422 Base-Backbone interact. energy: -0.347 local terms energy: -128.252692 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -30.387 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: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -361.138023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.138023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.387099 (E_RNA) where: Base-Base interactions energy: -248.489 where: short stacking energy: -118.149 Base-Backbone interact. energy: -0.356 local terms energy: -114.542148 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -33.087 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -376.147389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.147389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.207532 (E_RNA) where: Base-Base interactions energy: -258.666 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.252 local terms energy: -117.290218 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -347.726976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.726976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.829273 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -110.523 Base-Backbone interact. energy: -0.482 local terms energy: -102.223293 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -354.426688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.426688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.247459 (E_RNA) where: Base-Base interactions energy: -239.996 where: short stacking energy: -114.339 Base-Backbone interact. energy: -1.226 local terms energy: -115.025457 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -477.935005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.935005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.683228 (E_RNA) where: Base-Base interactions energy: -326.267 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.080 local terms energy: -153.335450 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.017 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: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -466.216381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.216381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.455788 (E_RNA) where: Base-Base interactions energy: -322.307 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.249 local terms energy: -143.899435 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -39.168 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -454.425323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.425323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.434668 (E_RNA) where: Base-Base interactions energy: -306.321 where: short stacking energy: -126.825 Base-Backbone interact. energy: -0.434 local terms energy: -147.678941 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -453.167653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.167653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.443689 (E_RNA) where: Base-Base interactions energy: -307.475 where: short stacking energy: -147.193 Base-Backbone interact. energy: -0.012 local terms energy: -146.956755 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -434.022646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.022646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.352107 (E_RNA) where: Base-Base interactions energy: -292.432 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.424 local terms energy: -141.495616 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -381.129212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.129212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.262908 (E_RNA) where: Base-Base interactions energy: -258.192 where: short stacking energy: -118.491 Base-Backbone interact. energy: -1.673 local terms energy: -121.398020 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -33.252 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -395.542129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.542129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.605246 (E_RNA) where: Base-Base interactions energy: -279.262 where: short stacking energy: -126.812 Base-Backbone interact. energy: -0.531 local terms energy: -115.811976 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -34.527 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -374.256725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.256725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.854809 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -100.982 Base-Backbone interact. energy: -0.333 local terms energy: -108.275045 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -26.700 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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -365.994380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.994380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.165005 (E_RNA) where: Base-Base interactions energy: -242.396 where: short stacking energy: -120.814 Base-Backbone interact. energy: -0.701 local terms energy: -123.067986 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -39.187 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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -356.870110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.870110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.366562 (E_RNA) where: Base-Base interactions energy: -234.115 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.002 local terms energy: -123.249589 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -470.342270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.342270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.660624 (E_RNA) where: Base-Base interactions energy: -327.272 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.167 local terms energy: -145.222110 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -43.259 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: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -475.111240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.111240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.301237 (E_RNA) where: Base-Base interactions energy: -328.257 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.133 local terms energy: -146.910583 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -37.561 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: 395 Temperature: 1.000000 Total energy: -452.864010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.864010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.383227 (E_RNA) where: Base-Base interactions energy: -304.293 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.786 local terms energy: -148.304377 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -38.969 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: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -436.947009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.947009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.662868 (E_RNA) where: Base-Base interactions energy: -295.493 where: short stacking energy: -132.595 Base-Backbone interact. energy: -0.014 local terms energy: -143.155623 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -39.966 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -455.719541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.719541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.627240 (E_RNA) where: Base-Base interactions energy: -303.929 where: short stacking energy: -140.594 Base-Backbone interact. energy: 0.189 local terms energy: -152.887196 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -424.650803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.650803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.874250 (E_RNA) where: Base-Base interactions energy: -301.838 where: short stacking energy: -123.572 Base-Backbone interact. energy: 0.937 local terms energy: -123.973544 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -379.712373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.712373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.111947 (E_RNA) where: Base-Base interactions energy: -262.003 where: short stacking energy: -123.888 Base-Backbone interact. energy: -0.596 local terms energy: -117.513633 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -379.269969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.269969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.335664 (E_RNA) where: Base-Base interactions energy: -253.576 where: short stacking energy: -113.884 Base-Backbone interact. energy: -0.090 local terms energy: -125.669947 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -376.676963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.676963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.949443 (E_RNA) where: Base-Base interactions energy: -252.265 where: short stacking energy: -107.903 Base-Backbone interact. energy: -0.364 local terms energy: -124.319762 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -37.033 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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -289.981507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.981507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.328816 (E_RNA) where: Base-Base interactions energy: -191.869 where: short stacking energy: -77.582 Base-Backbone interact. energy: -0.105 local terms energy: -99.355232 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -481.684478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.684478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.757993 (E_RNA) where: Base-Base interactions energy: -330.686 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.056 local terms energy: -151.016138 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -464.001310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.001310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.907799 (E_RNA) where: Base-Base interactions energy: -310.569 where: short stacking energy: -135.698 Base-Backbone interact. energy: -0.004 local terms energy: -154.335574 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -456.858648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.858648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.889013 (E_RNA) where: Base-Base interactions energy: -322.647 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.045 local terms energy: -136.196707 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -450.722813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.722813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.580712 (E_RNA) where: Base-Base interactions energy: -309.442 where: short stacking energy: -128.825 Base-Backbone interact. energy: -1.106 local terms energy: -141.032597 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -440.720005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.720005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.674989 (E_RNA) where: Base-Base interactions energy: -311.092 where: short stacking energy: -128.958 Base-Backbone interact. energy: -0.019 local terms energy: -131.564479 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -406.091866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.091866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.219349 (E_RNA) where: Base-Base interactions energy: -277.196 where: short stacking energy: -131.785 Base-Backbone interact. energy: -0.001 local terms energy: -129.021506 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -39.053 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -366.472505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.472505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.952215 (E_RNA) where: Base-Base interactions energy: -243.732 where: short stacking energy: -106.986 Base-Backbone interact. energy: -0.660 local terms energy: -122.560330 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -364.816733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.816733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.887940 (E_RNA) where: Base-Base interactions energy: -228.999 where: short stacking energy: -108.101 Base-Backbone interact. energy: -0.172 local terms energy: -135.717477 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -377.821877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.821877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.008573 (E_RNA) where: Base-Base interactions energy: -263.328 where: short stacking energy: -113.671 Base-Backbone interact. energy: -0.702 local terms energy: -113.979425 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -333.512903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.512903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.460304 (E_RNA) where: Base-Base interactions energy: -231.301 where: short stacking energy: -93.544 Base-Backbone interact. energy: -0.784 local terms energy: -103.376096 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -480.647178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.647178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.871743 (E_RNA) where: Base-Base interactions energy: -338.533 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.312 local terms energy: -142.026490 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -463.886436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.886436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.498842 (E_RNA) where: Base-Base interactions energy: -318.055 where: short stacking energy: -147.652 Base-Backbone interact. energy: -0.349 local terms energy: -146.094926 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -45.557 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: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -445.557605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.557605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.304996 (E_RNA) where: Base-Base interactions energy: -300.409 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.019 local terms energy: -146.877658 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -443.524860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.524860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.513401 (E_RNA) where: Base-Base interactions energy: -302.257 where: short stacking energy: -129.726 Base-Backbone interact. energy: -0.347 local terms energy: -142.909123 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -44.024 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: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -412.417023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.417023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.570763 (E_RNA) where: Base-Base interactions energy: -284.016 where: short stacking energy: -133.486 Base-Backbone interact. energy: 0.287 local terms energy: -128.841863 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -38.928 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -397.904681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.904681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.239122 (E_RNA) where: Base-Base interactions energy: -271.114 where: short stacking energy: -132.593 Base-Backbone interact. energy: -1.026 local terms energy: -126.099285 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.727 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -382.598788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.598788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.745596 (E_RNA) where: Base-Base interactions energy: -254.493 where: short stacking energy: -114.340 Base-Backbone interact. energy: 0.041 local terms energy: -128.293619 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -32.985 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: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -359.554636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.554636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.483564 (E_RNA) where: Base-Base interactions energy: -240.920 where: short stacking energy: -110.054 Base-Backbone interact. energy: -0.900 local terms energy: -119.663447 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -355.120013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.120013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.108363 (E_RNA) where: Base-Base interactions energy: -241.141 where: short stacking energy: -99.030 Base-Backbone interact. energy: 2.608 local terms energy: -118.574823 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -351.353907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.353907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.991002 (E_RNA) where: Base-Base interactions energy: -239.573 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.306 local terms energy: -112.111242 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -27.550 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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -474.400451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.400451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.494211 (E_RNA) where: Base-Base interactions energy: -322.125 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.432 local terms energy: -151.936928 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -41.095 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -448.155829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.155829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.862130 (E_RNA) where: Base-Base interactions energy: -312.997 where: short stacking energy: -142.721 Base-Backbone interact. energy: -0.009 local terms energy: -136.856758 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -42.176 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -451.567154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.567154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.732620 (E_RNA) where: Base-Base interactions energy: -309.894 where: short stacking energy: -145.748 Base-Backbone interact. energy: -0.576 local terms energy: -141.262109 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -440.033665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.033665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.339564 (E_RNA) where: Base-Base interactions energy: -306.017 where: short stacking energy: -145.753 Base-Backbone interact. energy: -1.328 local terms energy: -132.994512 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -46.596 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -426.410284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.410284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.794160 (E_RNA) where: Base-Base interactions energy: -280.453 where: short stacking energy: -131.185 Base-Backbone interact. energy: -0.017 local terms energy: -146.323622 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -433.144576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.144576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.426889 (E_RNA) where: Base-Base interactions energy: -296.653 where: short stacking energy: -137.553 Base-Backbone interact. energy: -0.137 local terms energy: -136.637391 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -367.159117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.159117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.265911 (E_RNA) where: Base-Base interactions energy: -249.811 where: short stacking energy: -120.983 Base-Backbone interact. energy: -0.842 local terms energy: -116.612638 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -373.985601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.985601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.523840 (E_RNA) where: Base-Base interactions energy: -243.641 where: short stacking energy: -110.340 Base-Backbone interact. energy: 0.766 local terms energy: -131.648992 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -354.451901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.451901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.698960 (E_RNA) where: Base-Base interactions energy: -244.018 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.142 local terms energy: -110.539604 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -362.120498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.120498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.323130 (E_RNA) where: Base-Base interactions energy: -248.072 where: short stacking energy: -97.807 Base-Backbone interact. energy: 0.403 local terms energy: -114.654098 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -30.285 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: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -477.094018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.094018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.294374 (E_RNA) where: Base-Base interactions energy: -325.881 where: short stacking energy: -137.186 Base-Backbone interact. energy: -0.665 local terms energy: -150.748131 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -41.755 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -464.637952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.637952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.783381 (E_RNA) where: Base-Base interactions energy: -316.677 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.435 local terms energy: -148.671366 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -456.970246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.970246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.085450 (E_RNA) where: Base-Base interactions energy: -314.165 where: short stacking energy: -143.924 Base-Backbone interact. energy: -0.274 local terms energy: -142.646928 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -45.913 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -453.342065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.342065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.482408 (E_RNA) where: Base-Base interactions energy: -311.791 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.019 local terms energy: -141.672832 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -407.397609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.397609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.141087 (E_RNA) where: Base-Base interactions energy: -291.409 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.026 local terms energy: -116.705482 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -42.015 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -438.687431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.687431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.213196 (E_RNA) where: Base-Base interactions energy: -292.073 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.006 local terms energy: -147.134042 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -45.082 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -383.682504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.682504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.771674 (E_RNA) where: Base-Base interactions energy: -259.212 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.153 local terms energy: -124.407240 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -365.484078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.484078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.652413 (E_RNA) where: Base-Base interactions energy: -238.878 where: short stacking energy: -115.617 Base-Backbone interact. energy: -0.085 local terms energy: -127.689486 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -386.940252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.940252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.605530 (E_RNA) where: Base-Base interactions energy: -272.354 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.726 local terms energy: -114.525954 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -340.970838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.970838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.122682 (E_RNA) where: Base-Base interactions energy: -230.882 where: short stacking energy: -103.703 Base-Backbone interact. energy: 0.917 local terms energy: -111.157139 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -471.853513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.853513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.697544 (E_RNA) where: Base-Base interactions energy: -321.372 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.001 local terms energy: -152.324766 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -43.573 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -455.535438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.535438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.612232 (E_RNA) where: Base-Base interactions energy: -313.696 where: short stacking energy: -134.365 Base-Backbone interact. energy: -1.343 local terms energy: -140.572666 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -453.158494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.158494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.468506 (E_RNA) where: Base-Base interactions energy: -303.000 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.333 local terms energy: -150.135011 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -445.792358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.792358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.091812 (E_RNA) where: Base-Base interactions energy: -298.153 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.002 local terms energy: -147.937210 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -428.683355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.683355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.558992 (E_RNA) where: Base-Base interactions energy: -295.922 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.085 local terms energy: -134.551572 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -438.788059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.788059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.136537 (E_RNA) where: Base-Base interactions energy: -296.875 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.001 local terms energy: -142.260997 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -388.443094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.443094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.803909 (E_RNA) where: Base-Base interactions energy: -255.166 where: short stacking energy: -120.962 Base-Backbone interact. energy: -0.100 local terms energy: -133.538239 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -371.329999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.329999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.483057 (E_RNA) where: Base-Base interactions energy: -241.017 where: short stacking energy: -111.859 Base-Backbone interact. energy: -0.210 local terms energy: -130.255640 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -380.844184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.844184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.334953 (E_RNA) where: Base-Base interactions energy: -263.877 where: short stacking energy: -122.673 Base-Backbone interact. energy: -0.804 local terms energy: -116.654039 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -349.444633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.444633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.899369 (E_RNA) where: Base-Base interactions energy: -234.062 where: short stacking energy: -117.014 Base-Backbone interact. energy: -0.046 local terms energy: -115.791987 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -474.109190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.109190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.686630 (E_RNA) where: Base-Base interactions energy: -324.859 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.001 local terms energy: -150.826220 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -47.071 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: 401 Temperature: 0.950000 Total energy: -455.196501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.196501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.479414 (E_RNA) where: Base-Base interactions energy: -313.572 where: short stacking energy: -128.336 Base-Backbone interact. energy: -1.142 local terms energy: -140.765724 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -455.615773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.615773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.799531 (E_RNA) where: Base-Base interactions energy: -304.632 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.413 local terms energy: -150.754536 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -47.517 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -441.985983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.985983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.166508 (E_RNA) where: Base-Base interactions energy: -302.533 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.323 local terms energy: -139.310521 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -37.769 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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -438.507908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.507908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.696775 (E_RNA) where: Base-Base interactions energy: -297.062 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.713 local terms energy: -141.921787 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -43.381 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -432.123041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.123041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.285334 (E_RNA) where: Base-Base interactions energy: -295.482 where: short stacking energy: -132.534 Base-Backbone interact. energy: 1.101 local terms energy: -137.904009 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -394.169789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.169789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.908241 (E_RNA) where: Base-Base interactions energy: -263.501 where: short stacking energy: -106.484 Base-Backbone interact. energy: -0.370 local terms energy: -131.037313 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -36.742 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -400.210538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.210538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.747008 (E_RNA) where: Base-Base interactions energy: -287.204 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.052 local terms energy: -113.490509 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -361.286212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.286212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.874525 (E_RNA) where: Base-Base interactions energy: -248.099 where: short stacking energy: -111.996 Base-Backbone interact. energy: -0.074 local terms energy: -113.701537 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -387.067545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.067545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.917888 (E_RNA) where: Base-Base interactions energy: -256.424 where: short stacking energy: -112.467 Base-Backbone interact. energy: 1.988 local terms energy: -133.482121 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -470.272165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.272165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.307978 (E_RNA) where: Base-Base interactions energy: -328.284 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.236 local terms energy: -141.788112 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -466.256035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.256035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.700621 (E_RNA) where: Base-Base interactions energy: -322.236 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.007 local terms energy: -145.457785 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -43.400 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -448.790227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.790227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.117302 (E_RNA) where: Base-Base interactions energy: -304.679 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.554 local terms energy: -143.884427 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -47.030 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -447.443223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.443223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.627205 (E_RNA) where: Base-Base interactions energy: -299.182 where: short stacking energy: -134.358 Base-Backbone interact. energy: -0.168 local terms energy: -148.277669 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -427.297617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.297617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.379102 (E_RNA) where: Base-Base interactions energy: -291.955 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.432 local terms energy: -134.991620 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -413.052146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.052146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.038180 (E_RNA) where: Base-Base interactions energy: -282.940 where: short stacking energy: -123.507 Base-Backbone interact. energy: -0.010 local terms energy: -131.087907 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -41.857 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -410.279710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.279710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.295052 (E_RNA) where: Base-Base interactions energy: -284.869 where: short stacking energy: -132.735 Base-Backbone interact. energy: -0.100 local terms energy: -126.325905 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -417.789893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.789893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.080738 (E_RNA) where: Base-Base interactions energy: -284.386 where: short stacking energy: -124.493 Base-Backbone interact. energy: 0.025 local terms energy: -133.719416 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -377.426398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.426398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.977867 (E_RNA) where: Base-Base interactions energy: -253.440 where: short stacking energy: -116.354 Base-Backbone interact. energy: -0.113 local terms energy: -125.424791 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -369.027924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.027924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.475472 (E_RNA) where: Base-Base interactions energy: -244.011 where: short stacking energy: -106.914 Base-Backbone interact. energy: -0.253 local terms energy: -126.211833 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -36.882 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: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -463.375169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.375169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.403497 (E_RNA) where: Base-Base interactions energy: -317.333 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.553 local terms energy: -145.516651 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -459.992797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.992797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.608978 (E_RNA) where: Base-Base interactions energy: -316.081 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.382 local terms energy: -145.145349 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -446.907591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.907591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.441806 (E_RNA) where: Base-Base interactions energy: -298.481 where: short stacking energy: -145.406 Base-Backbone interact. energy: -0.259 local terms energy: -148.701781 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -40.440 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -441.314452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.314452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.378904 (E_RNA) where: Base-Base interactions energy: -294.309 where: short stacking energy: -139.860 Base-Backbone interact. energy: -0.077 local terms energy: -146.992776 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -42.497 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -436.794338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.794338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.910647 (E_RNA) where: Base-Base interactions energy: -292.002 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.002 local terms energy: -144.906711 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -435.196493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.196493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.502463 (E_RNA) where: Base-Base interactions energy: -300.432 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.069 local terms energy: -136.001613 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -41.079 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -408.530650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.530650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.420749 (E_RNA) where: Base-Base interactions energy: -273.340 where: short stacking energy: -134.153 Base-Backbone interact. energy: 0.009 local terms energy: -136.089411 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -377.740488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.740488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.327890 (E_RNA) where: Base-Base interactions energy: -254.684 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.018 local terms energy: -124.625587 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -355.183587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.183587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.410122 (E_RNA) where: Base-Base interactions energy: -243.985 where: short stacking energy: -115.597 Base-Backbone interact. energy: -0.484 local terms energy: -110.941105 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -347.976702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.976702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.632720 (E_RNA) where: Base-Base interactions energy: -245.807 where: short stacking energy: -88.125 Base-Backbone interact. energy: -0.558 local terms energy: -103.268200 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -25.089 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: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -469.140484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.140484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.959834 (E_RNA) where: Base-Base interactions energy: -321.483 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.002 local terms energy: -150.474478 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -465.903000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.903000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.278774 (E_RNA) where: Base-Base interactions energy: -318.377 where: short stacking energy: -136.337 Base-Backbone interact. energy: 0.946 local terms energy: -148.847074 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -38.784 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: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -447.849285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.849285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.023176 (E_RNA) where: Base-Base interactions energy: -301.238 where: short stacking energy: -144.434 Base-Backbone interact. energy: -0.931 local terms energy: -145.854622 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -42.813 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -438.180002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.180002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.730211 (E_RNA) where: Base-Base interactions energy: -306.234 where: short stacking energy: -143.105 Base-Backbone interact. energy: -0.012 local terms energy: -133.484460 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -44.958 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -438.614348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.614348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.869743 (E_RNA) where: Base-Base interactions energy: -299.528 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.307 local terms energy: -139.035148 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -386.568209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.568209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.025872 (E_RNA) where: Base-Base interactions energy: -275.167 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.768 local terms energy: -111.091115 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -31.292 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -387.213219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.213219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.324581 (E_RNA) where: Base-Base interactions energy: -267.833 where: short stacking energy: -127.837 Base-Backbone interact. energy: -0.004 local terms energy: -119.487844 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -38.205 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -381.328728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.328728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.796304 (E_RNA) where: Base-Base interactions energy: -264.863 where: short stacking energy: -116.052 Base-Backbone interact. energy: -0.186 local terms energy: -116.747520 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -367.551616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.551616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.745418 (E_RNA) where: Base-Base interactions energy: -253.794 where: short stacking energy: -121.308 Base-Backbone interact. energy: 0.190 local terms energy: -114.141987 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -345.030830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.030830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.450512 (E_RNA) where: Base-Base interactions energy: -241.252 where: short stacking energy: -108.957 Base-Backbone interact. energy: -0.376 local terms energy: -104.822270 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -470.889088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.889088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.012299 (E_RNA) where: Base-Base interactions energy: -322.411 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.163 local terms energy: -149.437525 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -44.144 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: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -464.768942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.768942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.888406 (E_RNA) where: Base-Base interactions energy: -318.662 where: short stacking energy: -133.042 Base-Backbone interact. energy: -1.051 local terms energy: -145.175145 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -461.827534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.827534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.993052 (E_RNA) where: Base-Base interactions energy: -311.199 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.065 local terms energy: -151.728863 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -42.504 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: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -437.387497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.387497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.430625 (E_RNA) where: Base-Base interactions energy: -308.160 where: short stacking energy: -134.405 Base-Backbone interact. energy: -0.377 local terms energy: -128.893316 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -436.187481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.187481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.177973 (E_RNA) where: Base-Base interactions energy: -300.888 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.443 local terms energy: -136.847007 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -43.703 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: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -391.134727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.134727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.511696 (E_RNA) where: Base-Base interactions energy: -262.824 where: short stacking energy: -133.228 Base-Backbone interact. energy: 0.458 local terms energy: -129.146130 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -427.869315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.869315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.274556 (E_RNA) where: Base-Base interactions energy: -287.854 where: short stacking energy: -124.617 Base-Backbone interact. energy: -0.153 local terms energy: -140.267183 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -377.486813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.486813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.610756 (E_RNA) where: Base-Base interactions energy: -251.331 where: short stacking energy: -116.820 Base-Backbone interact. energy: -0.082 local terms energy: -126.197856 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -373.332483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.332483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.479532 (E_RNA) where: Base-Base interactions energy: -266.597 where: short stacking energy: -115.916 Base-Backbone interact. energy: -0.190 local terms energy: -106.692695 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -27.768 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: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -323.664641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.664641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.812805 (E_RNA) where: Base-Base interactions energy: -233.193 where: short stacking energy: -104.357 Base-Backbone interact. energy: -0.171 local terms energy: -93.449126 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -3.826 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -473.137736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.137736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.255253 (E_RNA) where: Base-Base interactions energy: -322.329 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.359 local terms energy: -150.566767 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -39.810 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -465.052970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.052970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.277171 (E_RNA) where: Base-Base interactions energy: -310.403 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.013 local terms energy: -154.861351 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -451.170669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.170669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.328813 (E_RNA) where: Base-Base interactions energy: -306.254 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.147 local terms energy: -144.928054 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -40.227 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -436.444124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.444124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.771941 (E_RNA) where: Base-Base interactions energy: -292.430 where: short stacking energy: -123.744 Base-Backbone interact. energy: -0.070 local terms energy: -146.271961 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -41.462 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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -427.601149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.601149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.202959 (E_RNA) where: Base-Base interactions energy: -306.312 where: short stacking energy: -139.339 Base-Backbone interact. energy: -0.020 local terms energy: -122.871128 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -397.375898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.375898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.484411 (E_RNA) where: Base-Base interactions energy: -277.740 where: short stacking energy: -119.008 Base-Backbone interact. energy: 1.368 local terms energy: -121.112571 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -33.931 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: 406 Temperature: 1.200000 Total energy: -400.591245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.591245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.864607 (E_RNA) where: Base-Base interactions energy: -265.716 where: short stacking energy: -109.940 Base-Backbone interact. energy: -0.008 local terms energy: -136.140213 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -361.315046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.315046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.683673 (E_RNA) where: Base-Base interactions energy: -244.617 where: short stacking energy: -99.464 Base-Backbone interact. energy: 0.870 local terms energy: -117.936782 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -33.032 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: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -360.434568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.434568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.974592 (E_RNA) where: Base-Base interactions energy: -231.207 where: short stacking energy: -113.441 Base-Backbone interact. energy: -0.203 local terms energy: -129.565205 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -29.798 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: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -352.123620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.123620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.473804 (E_RNA) where: Base-Base interactions energy: -236.952 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.135 local terms energy: -115.386841 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -467.085529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.085529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.375659 (E_RNA) where: Base-Base interactions energy: -317.316 where: short stacking energy: -136.817 Base-Backbone interact. energy: -1.003 local terms energy: -149.056607 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -459.200147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.200147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.233026 (E_RNA) where: Base-Base interactions energy: -300.043 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.089 local terms energy: -159.101084 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -455.852761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.852761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.996110 (E_RNA) where: Base-Base interactions energy: -305.113 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.338 local terms energy: -150.545233 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -437.206213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.206213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.940611 (E_RNA) where: Base-Base interactions energy: -299.684 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.462 local terms energy: -137.795232 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -435.395427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.395427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.751147 (E_RNA) where: Base-Base interactions energy: -292.841 where: short stacking energy: -134.709 Base-Backbone interact. energy: 0.660 local terms energy: -144.569695 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -415.320300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.320300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.468890 (E_RNA) where: Base-Base interactions energy: -285.331 where: short stacking energy: -124.352 Base-Backbone interact. energy: -0.017 local terms energy: -130.120831 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -40.772 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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -382.348262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.348262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.686437 (E_RNA) where: Base-Base interactions energy: -252.823 where: short stacking energy: -119.417 Base-Backbone interact. energy: -0.410 local terms energy: -129.453068 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -369.319134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.319134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.703858 (E_RNA) where: Base-Base interactions energy: -244.889 where: short stacking energy: -110.762 Base-Backbone interact. energy: -0.308 local terms energy: -124.506974 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -32.633 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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -362.740658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.740658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.306611 (E_RNA) where: Base-Base interactions energy: -246.177 where: short stacking energy: -98.039 Base-Backbone interact. energy: -0.518 local terms energy: -116.612304 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -27.606 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -356.374395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.374395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.744688 (E_RNA) where: Base-Base interactions energy: -254.526 where: short stacking energy: -116.877 Base-Backbone interact. energy: -0.378 local terms energy: -102.840196 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -29.071 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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -468.926310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.926310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.969456 (E_RNA) where: Base-Base interactions energy: -318.852 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.062 local terms energy: -150.055866 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -468.230732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.230732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.449383 (E_RNA) where: Base-Base interactions energy: -323.522 where: short stacking energy: -135.073 Base-Backbone interact. energy: -0.247 local terms energy: -144.680187 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -448.841532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.841532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.064156 (E_RNA) where: Base-Base interactions energy: -307.154 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.002 local terms energy: -141.908440 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -442.510374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.510374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.887297 (E_RNA) where: Base-Base interactions energy: -304.840 where: short stacking energy: -134.959 Base-Backbone interact. energy: -0.128 local terms energy: -137.918694 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -447.074160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.074160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.253111 (E_RNA) where: Base-Base interactions energy: -311.725 where: short stacking energy: -143.294 Base-Backbone interact. energy: 0.794 local terms energy: -138.321931 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -430.983257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.983257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.526492 (E_RNA) where: Base-Base interactions energy: -290.885 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.001 local terms energy: -140.640457 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -380.352366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.352366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.669038 (E_RNA) where: Base-Base interactions energy: -264.001 where: short stacking energy: -114.507 Base-Backbone interact. energy: -0.596 local terms energy: -116.072569 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -28.040 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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -394.308151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.308151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.608436 (E_RNA) where: Base-Base interactions energy: -254.581 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.728 local terms energy: -139.298632 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -37.426 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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -362.016187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.016187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.852227 (E_RNA) where: Base-Base interactions energy: -263.512 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.458 local terms energy: -98.881993 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -29.515 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: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -342.204578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.204578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.346297 (E_RNA) where: Base-Base interactions energy: -241.430 where: short stacking energy: -104.447 Base-Backbone interact. energy: 1.793 local terms energy: -102.708481 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -465.917573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.917573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.947232 (E_RNA) where: Base-Base interactions energy: -309.256 where: short stacking energy: -144.246 Base-Backbone interact. energy: -1.021 local terms energy: -155.669946 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -456.389071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.389071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.229641 (E_RNA) where: Base-Base interactions energy: -301.766 where: short stacking energy: -138.974 Base-Backbone interact. energy: -0.086 local terms energy: -156.377966 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -452.048423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.048423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.135070 (E_RNA) where: Base-Base interactions energy: -318.905 where: short stacking energy: -132.596 Base-Backbone interact. energy: -0.081 local terms energy: -133.149151 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -448.870178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.870178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.361585 (E_RNA) where: Base-Base interactions energy: -302.922 where: short stacking energy: -144.351 Base-Backbone interact. energy: 0.750 local terms energy: -148.189413 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -451.242523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.242523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.531234 (E_RNA) where: Base-Base interactions energy: -314.183 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.753 local terms energy: -136.595195 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -391.668468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.668468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.832836 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -126.655 Base-Backbone interact. energy: -0.861 local terms energy: -128.957705 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -381.876442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.876442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.336526 (E_RNA) where: Base-Base interactions energy: -258.828 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.273 local terms energy: -123.235510 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -29.070 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: 409 Temperature: 1.250000 Total energy: -411.918214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.918214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.064606 (E_RNA) where: Base-Base interactions energy: -281.279 where: short stacking energy: -131.599 Base-Backbone interact. energy: -1.223 local terms energy: -130.562461 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -353.981261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.981261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.243864 (E_RNA) where: Base-Base interactions energy: -242.980 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.642 local terms energy: -110.621735 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -27.499 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: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -348.229626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.229626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.452515 (E_RNA) where: Base-Base interactions energy: -229.399 where: short stacking energy: -108.703 Base-Backbone interact. energy: -0.323 local terms energy: -119.730580 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -469.341572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.341572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.136343 (E_RNA) where: Base-Base interactions energy: -325.473 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.046 local terms energy: -145.617709 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 1.795 (S_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: 410 Temperature: 0.950000 Total energy: -466.315037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.315037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.458184 (E_RNA) where: Base-Base interactions energy: -313.642 where: short stacking energy: -149.047 Base-Backbone interact. energy: -0.636 local terms energy: -152.180119 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -44.745 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -444.355587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.355587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.758779 (E_RNA) where: Base-Base interactions energy: -299.605 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.005 local terms energy: -145.148718 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -43.608 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -438.832158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.832158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.268394 (E_RNA) where: Base-Base interactions energy: -317.604 where: short stacking energy: -129.323 Base-Backbone interact. energy: -0.105 local terms energy: -121.559234 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -438.751152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.751152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.845843 (E_RNA) where: Base-Base interactions energy: -292.646 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.719 local terms energy: -145.481290 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -44.149 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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -419.656211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.656211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.910614 (E_RNA) where: Base-Base interactions energy: -293.412 where: short stacking energy: -127.023 Base-Backbone interact. energy: -0.970 local terms energy: -125.528297 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -413.548804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.548804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.002976 (E_RNA) where: Base-Base interactions energy: -289.723 where: short stacking energy: -129.485 Base-Backbone interact. energy: -0.296 local terms energy: -125.983294 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -404.878921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.878921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.047732 (E_RNA) where: Base-Base interactions energy: -282.941 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.138 local terms energy: -121.969264 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -34.702 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: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -360.521435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.521435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.038248 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -108.350 Base-Backbone interact. energy: -0.364 local terms energy: -109.485345 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -27.876 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: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -351.185233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.185233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.262035 (E_RNA) where: Base-Base interactions energy: -232.881 where: short stacking energy: -105.533 Base-Backbone interact. energy: -0.444 local terms energy: -117.936510 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -473.028170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.028170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.449395 (E_RNA) where: Base-Base interactions energy: -322.550 where: short stacking energy: -142.257 Base-Backbone interact. energy: 0.597 local terms energy: -152.496455 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -464.783292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.783292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.914091 (E_RNA) where: Base-Base interactions energy: -312.825 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.001 local terms energy: -152.088577 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -451.151325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.151325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.156324 (E_RNA) where: Base-Base interactions energy: -314.350 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.022 local terms energy: -138.784444 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -450.188745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.188745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.337521 (E_RNA) where: Base-Base interactions energy: -306.046 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.048 local terms energy: -144.243237 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -43.790 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: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -449.369201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.369201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.433896 (E_RNA) where: Base-Base interactions energy: -315.034 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.776 local terms energy: -133.623375 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -441.755713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.755713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.819733 (E_RNA) where: Base-Base interactions energy: -311.353 where: short stacking energy: -139.913 Base-Backbone interact. energy: 0.623 local terms energy: -131.089747 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -41.227 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -424.490424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.490424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.186035 (E_RNA) where: Base-Base interactions energy: -289.545 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.105 local terms energy: -137.536261 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -364.254711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.254711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.613713 (E_RNA) where: Base-Base interactions energy: -245.927 where: short stacking energy: -120.329 Base-Backbone interact. energy: -0.247 local terms energy: -118.440171 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -382.479683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.479683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.836476 (E_RNA) where: Base-Base interactions energy: -248.579 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.079 local terms energy: -134.178190 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -364.704522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.704522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.592873 (E_RNA) where: Base-Base interactions energy: -250.508 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.030 local terms energy: -115.054290 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -469.671484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.671484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.055604 (E_RNA) where: Base-Base interactions energy: -319.342 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.298 local terms energy: -150.415720 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -46.759 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: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -467.139430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.139430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.329596 (E_RNA) where: Base-Base interactions energy: -319.280 where: short stacking energy: -156.152 Base-Backbone interact. energy: 0.082 local terms energy: -148.131812 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -45.088 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: 412 Temperature: 1.000000 Total energy: -438.994885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.994885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.383220 (E_RNA) where: Base-Base interactions energy: -291.022 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.006 local terms energy: -148.355218 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -437.288849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.288849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.394821 (E_RNA) where: Base-Base interactions energy: -307.484 where: short stacking energy: -140.540 Base-Backbone interact. energy: -0.023 local terms energy: -129.887892 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -41.587 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -442.726879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.726879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.865623 (E_RNA) where: Base-Base interactions energy: -294.735 where: short stacking energy: -135.181 Base-Backbone interact. energy: -0.087 local terms energy: -148.043515 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -44.116 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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -404.744289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.744289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.877319 (E_RNA) where: Base-Base interactions energy: -269.410 where: short stacking energy: -123.172 Base-Backbone interact. energy: -0.231 local terms energy: -135.236022 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -36.746 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -431.858088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.858088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.988751 (E_RNA) where: Base-Base interactions energy: -284.369 where: short stacking energy: -135.314 Base-Backbone interact. energy: -0.002 local terms energy: -147.618293 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -381.486076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.486076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.727566 (E_RNA) where: Base-Base interactions energy: -259.137 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.109 local terms energy: -124.481075 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -36.776 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -370.820028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.820028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.951863 (E_RNA) where: Base-Base interactions energy: -262.818 where: short stacking energy: -112.140 Base-Backbone interact. energy: 1.118 local terms energy: -109.252058 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -30.221 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: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -364.584190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.584190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.523774 (E_RNA) where: Base-Base interactions energy: -256.377 where: short stacking energy: -108.957 Base-Backbone interact. energy: -0.385 local terms energy: -109.761945 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -464.382419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.382419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.998116 (E_RNA) where: Base-Base interactions energy: -310.250 where: short stacking energy: -138.796 Base-Backbone interact. energy: 1.106 local terms energy: -156.854642 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -465.703145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.703145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.911851 (E_RNA) where: Base-Base interactions energy: -309.703 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.004 local terms energy: -156.204134 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -438.762432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.762432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.297900 (E_RNA) where: Base-Base interactions energy: -296.431 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.247 local terms energy: -142.620071 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -461.495477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.495477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.506300 (E_RNA) where: Base-Base interactions energy: -310.258 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.006 local terms energy: -151.242974 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -427.869932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.869932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.960861 (E_RNA) where: Base-Base interactions energy: -294.941 where: short stacking energy: -133.655 Base-Backbone interact. energy: -0.142 local terms energy: -132.877559 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -384.488137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.488137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.687158 (E_RNA) where: Base-Base interactions energy: -251.811 where: short stacking energy: -121.349 Base-Backbone interact. energy: -0.234 local terms energy: -132.641870 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -380.694942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.694942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.824991 (E_RNA) where: Base-Base interactions energy: -261.362 where: short stacking energy: -121.815 Base-Backbone interact. energy: -0.647 local terms energy: -118.816217 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -388.212603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.212603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.868464 (E_RNA) where: Base-Base interactions energy: -251.513 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.375 local terms energy: -137.980990 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -37.003 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -351.873224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.873224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.658263 (E_RNA) where: Base-Base interactions energy: -247.177 where: short stacking energy: -101.284 Base-Backbone interact. energy: -0.134 local terms energy: -105.346532 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -24.585 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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -357.237712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.237712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.599763 (E_RNA) where: Base-Base interactions energy: -240.376 where: short stacking energy: -117.359 Base-Backbone interact. energy: -1.066 local terms energy: -116.158213 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -468.047896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.047896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.169624 (E_RNA) where: Base-Base interactions energy: -315.883 where: short stacking energy: -147.570 Base-Backbone interact. energy: 0.494 local terms energy: -152.781248 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -45.397 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -471.057637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.057637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.265965 (E_RNA) where: Base-Base interactions energy: -321.964 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.040 local terms energy: -149.261474 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -45.289 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -457.018500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.018500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.193350 (E_RNA) where: Base-Base interactions energy: -312.481 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.005 local terms energy: -144.707075 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -456.869402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.869402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.522856 (E_RNA) where: Base-Base interactions energy: -308.297 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.069 local terms energy: -150.157461 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -47.113 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -441.782786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.782786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.905722 (E_RNA) where: Base-Base interactions energy: -297.081 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.685 local terms energy: -144.139984 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -383.304886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.304886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.271617 (E_RNA) where: Base-Base interactions energy: -251.899 where: short stacking energy: -122.695 Base-Backbone interact. energy: -0.062 local terms energy: -132.310571 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -364.973974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.973974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.338079 (E_RNA) where: Base-Base interactions energy: -244.992 where: short stacking energy: -108.080 Base-Backbone interact. energy: -0.291 local terms energy: -120.055576 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -383.894325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.894325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.646673 (E_RNA) where: Base-Base interactions energy: -266.692 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.166 local terms energy: -117.788220 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -32.267 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -368.120699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.120699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.382821 (E_RNA) where: Base-Base interactions energy: -241.487 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.510 local terms energy: -126.386170 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -335.338791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.338791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.076832 (E_RNA) where: Base-Base interactions energy: -217.405 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.086 local terms energy: -118.586712 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -25.299 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -467.333010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.333010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.384403 (E_RNA) where: Base-Base interactions energy: -306.424 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.752 local terms energy: -160.208574 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -46.616 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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -465.740407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.740407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.237621 (E_RNA) where: Base-Base interactions energy: -316.179 where: short stacking energy: -140.284 Base-Backbone interact. energy: -0.951 local terms energy: -149.106976 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -38.418 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: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -455.190258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.190258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.233085 (E_RNA) where: Base-Base interactions energy: -312.064 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.003 local terms energy: -143.165548 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -42.950 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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -432.925982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.925982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.007314 (E_RNA) where: Base-Base interactions energy: -288.820 where: short stacking energy: -137.430 Base-Backbone interact. energy: 0.226 local terms energy: -144.413450 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -44.125 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: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -425.786037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.786037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.026179 (E_RNA) where: Base-Base interactions energy: -297.236 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.011 local terms energy: -130.778873 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -399.420460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.420460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.517296 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -128.889 Base-Backbone interact. energy: -0.138 local terms energy: -132.702681 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -390.902419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.902419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.081836 (E_RNA) where: Base-Base interactions energy: -268.142 where: short stacking energy: -120.154 Base-Backbone interact. energy: -0.111 local terms energy: -122.828627 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -37.774 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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -373.740375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.740375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.858198 (E_RNA) where: Base-Base interactions energy: -245.777 where: short stacking energy: -114.780 Base-Backbone interact. energy: -0.028 local terms energy: -128.053330 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -33.290 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -366.878872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.878872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.248370 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -115.120 Base-Backbone interact. energy: -0.536 local terms energy: -108.121012 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -346.885124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.885124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.750475 (E_RNA) where: Base-Base interactions energy: -231.203 where: short stacking energy: -110.380 Base-Backbone interact. energy: -0.083 local terms energy: -116.464071 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -29.341 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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -468.072517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.072517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.296356 (E_RNA) where: Base-Base interactions energy: -317.713 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.341 local terms energy: -150.242285 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -44.920 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -463.384027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.384027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.735359 (E_RNA) where: Base-Base interactions energy: -319.853 where: short stacking energy: -135.995 Base-Backbone interact. energy: 0.064 local terms energy: -143.945984 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -450.642994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.642994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.837382 (E_RNA) where: Base-Base interactions energy: -315.645 where: short stacking energy: -130.845 Base-Backbone interact. energy: -0.060 local terms energy: -135.132413 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -40.161 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -436.560933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.560933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.703674 (E_RNA) where: Base-Base interactions energy: -302.751 where: short stacking energy: -134.181 Base-Backbone interact. energy: -0.052 local terms energy: -134.900203 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -428.568253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.568253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.034523 (E_RNA) where: Base-Base interactions energy: -292.776 where: short stacking energy: -120.393 Base-Backbone interact. energy: -0.501 local terms energy: -136.757623 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -36.176 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -397.297302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.297302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.604827 (E_RNA) where: Base-Base interactions energy: -271.657 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.592 local terms energy: -125.354963 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -422.600886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.600886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.683621 (E_RNA) where: Base-Base interactions energy: -288.244 where: short stacking energy: -132.752 Base-Backbone interact. energy: 0.273 local terms energy: -134.713116 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -43.142 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -410.232899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.232899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.781398 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.165 local terms energy: -141.988487 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -43.444 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: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -378.064680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.064680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.124834 (E_RNA) where: Base-Base interactions energy: -254.724 where: short stacking energy: -121.271 Base-Backbone interact. energy: -1.704 local terms energy: -121.697404 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -342.147729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.147729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.928568 (E_RNA) where: Base-Base interactions energy: -208.130 where: short stacking energy: -99.612 Base-Backbone interact. energy: -0.523 local terms energy: -134.276143 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -32.319 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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -466.859967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.859967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.138637 (E_RNA) where: Base-Base interactions energy: -306.763 where: short stacking energy: -147.367 Base-Backbone interact. energy: -1.107 local terms energy: -159.269163 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -44.555 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: 417 Temperature: 0.950000 Total energy: -457.870915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.870915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.055124 (E_RNA) where: Base-Base interactions energy: -313.242 where: short stacking energy: -124.024 Base-Backbone interact. energy: 0.151 local terms energy: -144.964681 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -37.441 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: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -445.992324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.992324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.161841 (E_RNA) where: Base-Base interactions energy: -308.047 where: short stacking energy: -133.957 Base-Backbone interact. energy: 0.084 local terms energy: -138.198600 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -38.300 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -450.119139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.119139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.292151 (E_RNA) where: Base-Base interactions energy: -307.018 where: short stacking energy: -142.786 Base-Backbone interact. energy: 0.350 local terms energy: -145.623323 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -44.812 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: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -424.141676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.141676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.299590 (E_RNA) where: Base-Base interactions energy: -290.845 where: short stacking energy: -133.841 Base-Backbone interact. energy: -1.140 local terms energy: -134.315388 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -436.803979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.803979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.371000 (E_RNA) where: Base-Base interactions energy: -293.633 where: short stacking energy: -142.444 Base-Backbone interact. energy: -0.021 local terms energy: -143.716683 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -415.454840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.454840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.499068 (E_RNA) where: Base-Base interactions energy: -287.583 where: short stacking energy: -142.474 Base-Backbone interact. energy: 0.530 local terms energy: -129.446309 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -43.601 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: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -401.978911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.978911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.788513 (E_RNA) where: Base-Base interactions energy: -284.369 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.781 local terms energy: -117.638827 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -360.657155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.657155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.176189 (E_RNA) where: Base-Base interactions energy: -235.089 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.241 local terms energy: -125.846236 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -354.232061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.232061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.460162 (E_RNA) where: Base-Base interactions energy: -242.582 where: short stacking energy: -128.172 Base-Backbone interact. energy: -0.607 local terms energy: -112.271152 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -460.204103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.204103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.338564 (E_RNA) where: Base-Base interactions energy: -308.295 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.878 local terms energy: -151.165944 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -47.175 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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -454.426242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.426242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.501128 (E_RNA) where: Base-Base interactions energy: -314.911 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.773 local terms energy: -138.817224 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -41.682 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -459.207366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.207366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.559342 (E_RNA) where: Base-Base interactions energy: -311.180 where: short stacking energy: -139.246 Base-Backbone interact. energy: 0.030 local terms energy: -149.409579 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -463.536666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.536666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.850325 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -139.108 Base-Backbone interact. energy: -0.308 local terms energy: -147.442242 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -434.667226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.667226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.701929 (E_RNA) where: Base-Base interactions energy: -297.432 where: short stacking energy: -138.972 Base-Backbone interact. energy: 1.937 local terms energy: -140.206404 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -42.210 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: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -428.171369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.171369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.545333 (E_RNA) where: Base-Base interactions energy: -290.849 where: short stacking energy: -132.727 Base-Backbone interact. energy: 3.160 local terms energy: -140.856585 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -408.713951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.713951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.907064 (E_RNA) where: Base-Base interactions energy: -284.920 where: short stacking energy: -123.619 Base-Backbone interact. energy: -0.403 local terms energy: -123.583473 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -401.723082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.723082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.155930 (E_RNA) where: Base-Base interactions energy: -270.946 where: short stacking energy: -134.915 Base-Backbone interact. energy: -1.134 local terms energy: -130.076001 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -355.495956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.495956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.903257 (E_RNA) where: Base-Base interactions energy: -228.572 where: short stacking energy: -106.801 Base-Backbone interact. energy: -0.252 local terms energy: -129.079298 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -337.566299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.566299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.694699 (E_RNA) where: Base-Base interactions energy: -229.632 where: short stacking energy: -99.423 Base-Backbone interact. energy: -0.037 local terms energy: -109.025200 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -470.429271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.429271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.510090 (E_RNA) where: Base-Base interactions energy: -316.101 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.885 local terms energy: -153.524334 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -454.497480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.497480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.769788 (E_RNA) where: Base-Base interactions energy: -304.867 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.283 local terms energy: -149.619853 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -453.824695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.824695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.196837 (E_RNA) where: Base-Base interactions energy: -315.268 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.273 local terms energy: -138.656061 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -459.180395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.180395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.785717 (E_RNA) where: Base-Base interactions energy: -316.301 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.212 local terms energy: -143.273232 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -444.719571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.719571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.362209 (E_RNA) where: Base-Base interactions energy: -316.339 where: short stacking energy: -141.660 Base-Backbone interact. energy: 0.027 local terms energy: -130.050463 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -421.561464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.561464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.917490 (E_RNA) where: Base-Base interactions energy: -280.833 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.251 local terms energy: -140.833312 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -41.571 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -416.073306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.073306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.635345 (E_RNA) where: Base-Base interactions energy: -280.195 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.091 local terms energy: -136.349493 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -43.656 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -369.163760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.163760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.410767 (E_RNA) where: Base-Base interactions energy: -258.489 where: short stacking energy: -113.573 Base-Backbone interact. energy: -0.279 local terms energy: -110.642979 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -368.862545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.862545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.054207 (E_RNA) where: Base-Base interactions energy: -257.579 where: short stacking energy: -123.773 Base-Backbone interact. energy: -0.013 local terms energy: -111.462310 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -345.426930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.426930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.260430 (E_RNA) where: Base-Base interactions energy: -235.032 where: short stacking energy: -105.261 Base-Backbone interact. energy: -0.089 local terms energy: -111.138845 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -472.027983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.027983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.128953 (E_RNA) where: Base-Base interactions energy: -315.487 where: short stacking energy: -147.276 Base-Backbone interact. energy: -0.655 local terms energy: -155.987481 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -45.081 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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -458.448070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.448070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.664012 (E_RNA) where: Base-Base interactions energy: -316.760 where: short stacking energy: -138.237 Base-Backbone interact. energy: -0.671 local terms energy: -143.232454 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -45.415 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: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -463.257921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.257921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.531163 (E_RNA) where: Base-Base interactions energy: -313.369 where: short stacking energy: -143.035 Base-Backbone interact. energy: -1.306 local terms energy: -150.856531 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -440.917800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.917800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.214053 (E_RNA) where: Base-Base interactions energy: -298.100 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.599 local terms energy: -142.515572 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -40.709 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -434.472859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.472859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.030930 (E_RNA) where: Base-Base interactions energy: -293.074 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.002 local terms energy: -143.955316 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -42.509 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: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -412.294191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.294191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.748221 (E_RNA) where: Base-Base interactions energy: -273.163 where: short stacking energy: -117.253 Base-Backbone interact. energy: -0.019 local terms energy: -140.566042 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -426.888197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.888197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.512305 (E_RNA) where: Base-Base interactions energy: -292.190 where: short stacking energy: -132.924 Base-Backbone interact. energy: 0.357 local terms energy: -135.679344 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -43.943 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -378.358492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.358492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.473018 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -117.717 Base-Backbone interact. energy: -0.396 local terms energy: -124.724471 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -38.416 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: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -373.636928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.636928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.368472 (E_RNA) where: Base-Base interactions energy: -252.113 where: short stacking energy: -119.395 Base-Backbone interact. energy: 0.032 local terms energy: -122.287332 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -387.771248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.771248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.424962 (E_RNA) where: Base-Base interactions energy: -270.759 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.021 local terms energy: -119.644517 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -40.741 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -471.389402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.389402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.491298 (E_RNA) where: Base-Base interactions energy: -320.413 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.205 local terms energy: -150.874027 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -42.992 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -463.992218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.992218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.474922 (E_RNA) where: Base-Base interactions energy: -322.314 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.018 local terms energy: -142.142874 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -42.595 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: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -448.659295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.659295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.804245 (E_RNA) where: Base-Base interactions energy: -319.101 where: short stacking energy: -133.996 Base-Backbone interact. energy: -0.448 local terms energy: -129.255885 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -42.595 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -444.866679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.866679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.270571 (E_RNA) where: Base-Base interactions energy: -307.328 where: short stacking energy: -150.771 Base-Backbone interact. energy: -0.055 local terms energy: -139.887413 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -440.221550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.221550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.317342 (E_RNA) where: Base-Base interactions energy: -302.718 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.161 local terms energy: -137.438294 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -40.208 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: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -416.672447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.672447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.228058 (E_RNA) where: Base-Base interactions energy: -286.497 where: short stacking energy: -131.573 Base-Backbone interact. energy: 0.970 local terms energy: -132.701050 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -400.332974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.332974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.707949 (E_RNA) where: Base-Base interactions energy: -285.975 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.241 local terms energy: -114.491606 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -37.664 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: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -373.820796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.820796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.318114 (E_RNA) where: Base-Base interactions energy: -253.177 where: short stacking energy: -118.865 Base-Backbone interact. energy: -0.138 local terms energy: -121.003119 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -368.059132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.059132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.540945 (E_RNA) where: Base-Base interactions energy: -246.747 where: short stacking energy: -118.111 Base-Backbone interact. energy: -0.130 local terms energy: -122.663843 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -34.288 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -363.195910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.195910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.953830 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -108.934 Base-Backbone interact. energy: -0.441 local terms energy: -112.684643 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -34.055 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: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -463.554151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.554151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.866381 (E_RNA) where: Base-Base interactions energy: -312.900 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.081 local terms energy: -150.886005 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -46.115 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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -456.912263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.912263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.319877 (E_RNA) where: Base-Base interactions energy: -309.376 where: short stacking energy: -131.389 Base-Backbone interact. energy: -0.006 local terms energy: -147.938648 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -448.912873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.912873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.938494 (E_RNA) where: Base-Base interactions energy: -304.280 where: short stacking energy: -134.885 Base-Backbone interact. energy: -0.234 local terms energy: -146.424529 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -44.883 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: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -452.044763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.044763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.422213 (E_RNA) where: Base-Base interactions energy: -311.273 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.849 local terms energy: -140.300629 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -421.916481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.916481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.846523 (E_RNA) where: Base-Base interactions energy: -286.485 where: short stacking energy: -129.253 Base-Backbone interact. energy: -1.053 local terms energy: -136.308193 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.838 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: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -429.751584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.751584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.100720 (E_RNA) where: Base-Base interactions energy: -284.337 where: short stacking energy: -129.201 Base-Backbone interact. energy: -0.391 local terms energy: -145.373011 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -43.658 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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -381.646772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.646772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.846292 (E_RNA) where: Base-Base interactions energy: -251.183 where: short stacking energy: -126.594 Base-Backbone interact. energy: -0.098 local terms energy: -130.565261 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -366.674464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.674464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.819208 (E_RNA) where: Base-Base interactions energy: -248.251 where: short stacking energy: -108.446 Base-Backbone interact. energy: -0.275 local terms energy: -118.293425 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -32.473 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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -370.423562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.423562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.794308 (E_RNA) where: Base-Base interactions energy: -253.820 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.022 local terms energy: -116.951871 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -37.800 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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -346.701227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.701227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.033570 (E_RNA) where: Base-Base interactions energy: -228.689 where: short stacking energy: -114.121 Base-Backbone interact. energy: 1.647 local terms energy: -119.991638 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -474.725845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.725845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.105628 (E_RNA) where: Base-Base interactions energy: -320.376 where: short stacking energy: -138.065 Base-Backbone interact. energy: 1.900 local terms energy: -156.629304 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -42.281 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: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -457.258930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.258930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.690216 (E_RNA) where: Base-Base interactions energy: -317.822 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.011 local terms energy: -140.856511 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -455.830942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.830942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.831716 (E_RNA) where: Base-Base interactions energy: -311.461 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.044 local terms energy: -146.326934 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -41.671 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: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -437.648473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.648473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.215372 (E_RNA) where: Base-Base interactions energy: -296.690 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.258 local terms energy: -141.267213 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -42.706 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: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -417.993135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.993135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.311073 (E_RNA) where: Base-Base interactions energy: -288.945 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.220 local terms energy: -129.145749 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -403.131804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.131804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.910395 (E_RNA) where: Base-Base interactions energy: -279.018 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.408 local terms energy: -124.485028 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -416.565528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.565528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.902380 (E_RNA) where: Base-Base interactions energy: -281.604 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.006 local terms energy: -136.293097 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -386.584268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.584268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.240367 (E_RNA) where: Base-Base interactions energy: -262.194 where: short stacking energy: -121.273 Base-Backbone interact. energy: -1.150 local terms energy: -123.896193 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -34.098 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -345.129592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.129592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.312071 (E_RNA) where: Base-Base interactions energy: -239.071 where: short stacking energy: -110.594 Base-Backbone interact. energy: 1.206 local terms energy: -109.447230 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -353.247361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.247361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.459927 (E_RNA) where: Base-Base interactions energy: -227.747 where: short stacking energy: -99.246 Base-Backbone interact. energy: -0.132 local terms energy: -127.581744 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -491.235068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.235068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.383781 (E_RNA) where: Base-Base interactions energy: -341.583 where: short stacking energy: -144.944 Base-Backbone interact. energy: -1.057 local terms energy: -148.744029 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -463.301367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.301367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.337445 (E_RNA) where: Base-Base interactions energy: -315.214 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.093 local terms energy: -150.030984 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -451.616130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.616130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.870232 (E_RNA) where: Base-Base interactions energy: -299.165 where: short stacking energy: -147.946 Base-Backbone interact. energy: -0.459 local terms energy: -152.246037 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -43.698 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -439.405534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.405534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.306032 (E_RNA) where: Base-Base interactions energy: -300.012 where: short stacking energy: -137.755 Base-Backbone interact. energy: 0.645 local terms energy: -140.939105 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -40.460 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: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -441.472478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.472478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.661818 (E_RNA) where: Base-Base interactions energy: -286.081 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.021 local terms energy: -155.559308 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -392.057036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.057036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.438812 (E_RNA) where: Base-Base interactions energy: -268.116 where: short stacking energy: -120.160 Base-Backbone interact. energy: -0.941 local terms energy: -123.382555 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -28.018 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: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -413.318190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.318190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.050410 (E_RNA) where: Base-Base interactions energy: -290.980 where: short stacking energy: -130.907 Base-Backbone interact. energy: 0.060 local terms energy: -123.130684 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -40.060 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -399.836838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.836838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.465131 (E_RNA) where: Base-Base interactions energy: -279.386 where: short stacking energy: -112.471 Base-Backbone interact. energy: -1.146 local terms energy: -119.933842 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -347.192335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.192335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.291642 (E_RNA) where: Base-Base interactions energy: -231.778 where: short stacking energy: -110.956 Base-Backbone interact. energy: -0.420 local terms energy: -115.093474 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -346.712002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.712002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.727850 (E_RNA) where: Base-Base interactions energy: -233.416 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.069 local terms energy: -113.243428 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -477.151303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.151303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.570604 (E_RNA) where: Base-Base interactions energy: -325.209 where: short stacking energy: -127.638 Base-Backbone interact. energy: -0.367 local terms energy: -151.994362 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -42.064 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: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -459.255374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.255374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.464303 (E_RNA) where: Base-Base interactions energy: -311.314 where: short stacking energy: -145.725 Base-Backbone interact. energy: -0.004 local terms energy: -148.146668 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -438.503968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.503968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.083025 (E_RNA) where: Base-Base interactions energy: -293.855 where: short stacking energy: -139.415 Base-Backbone interact. energy: 0.454 local terms energy: -146.682529 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -446.403750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.403750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.533407 (E_RNA) where: Base-Base interactions energy: -306.510 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.007 local terms energy: -140.016430 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -44.076 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -428.887166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.887166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.739920 (E_RNA) where: Base-Base interactions energy: -294.476 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.188 local terms energy: -137.075216 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -421.931164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.931164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.268373 (E_RNA) where: Base-Base interactions energy: -285.959 where: short stacking energy: -123.727 Base-Backbone interact. energy: -0.147 local terms energy: -136.162711 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -41.581 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: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -415.657773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.657773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.167925 (E_RNA) where: Base-Base interactions energy: -283.168 where: short stacking energy: -129.839 Base-Backbone interact. energy: -0.062 local terms energy: -134.937462 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -404.354343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.354343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.580478 (E_RNA) where: Base-Base interactions energy: -277.559 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.190 local terms energy: -126.831524 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -33.454 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -351.271439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.271439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.687663 (E_RNA) where: Base-Base interactions energy: -229.932 where: short stacking energy: -111.825 Base-Backbone interact. energy: -0.799 local terms energy: -120.955896 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -29.346 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: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -367.754698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.754698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.135222 (E_RNA) where: Base-Base interactions energy: -251.900 where: short stacking energy: -117.542 Base-Backbone interact. energy: -0.340 local terms energy: -115.894990 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -467.642132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.642132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.712668 (E_RNA) where: Base-Base interactions energy: -319.930 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.008 local terms energy: -147.774372 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -467.133275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.133275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.517501 (E_RNA) where: Base-Base interactions energy: -328.420 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.990 local terms energy: -138.108043 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -43.319 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: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -459.079140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.079140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.273578 (E_RNA) where: Base-Base interactions energy: -308.064 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.708 local terms energy: -150.501846 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -44.882 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -463.780829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.780829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500808 (E_RNA) where: Base-Base interactions energy: -324.942 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.289 local terms energy: -139.269596 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -45.756 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: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -440.723248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.723248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.999601 (E_RNA) where: Base-Base interactions energy: -294.444 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.409 local terms energy: -146.146203 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -429.806819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.806819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.666978 (E_RNA) where: Base-Base interactions energy: -294.499 where: short stacking energy: -137.793 Base-Backbone interact. energy: -0.796 local terms energy: -136.371519 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -418.321740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.321740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.737465 (E_RNA) where: Base-Base interactions energy: -278.253 where: short stacking energy: -130.524 Base-Backbone interact. energy: -1.019 local terms energy: -139.465544 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -370.561756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.561756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.340350 (E_RNA) where: Base-Base interactions energy: -248.655 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.037 local terms energy: -122.648645 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -32.709 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: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -354.899944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.899944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.115390 (E_RNA) where: Base-Base interactions energy: -231.771 where: short stacking energy: -109.879 Base-Backbone interact. energy: -0.199 local terms energy: -123.145882 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -345.029805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.029805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.815872 (E_RNA) where: Base-Base interactions energy: -236.500 where: short stacking energy: -100.511 Base-Backbone interact. energy: 1.567 local terms energy: -110.882995 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -474.197497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.197497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.452330 (E_RNA) where: Base-Base interactions energy: -314.139 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.044 local terms energy: -160.270105 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -463.366431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.366431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737528 (E_RNA) where: Base-Base interactions energy: -311.682 where: short stacking energy: -137.540 Base-Backbone interact. energy: -0.867 local terms energy: -151.188012 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -445.850622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.850622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.852052 (E_RNA) where: Base-Base interactions energy: -310.993 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.246 local terms energy: -136.612344 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -39.647 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -436.688142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.688142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.812810 (E_RNA) where: Base-Base interactions energy: -298.934 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.002 local terms energy: -137.876853 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -427.471646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.471646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.797059 (E_RNA) where: Base-Base interactions energy: -288.059 where: short stacking energy: -119.353 Base-Backbone interact. energy: -0.949 local terms energy: -138.789570 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -419.924126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.924126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.271806 (E_RNA) where: Base-Base interactions energy: -290.203 where: short stacking energy: -122.669 Base-Backbone interact. energy: -0.413 local terms energy: -129.655612 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -402.297359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.297359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.796726 (E_RNA) where: Base-Base interactions energy: -273.381 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.054 local terms energy: -130.361904 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -38.721 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -384.376105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.376105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.077262 (E_RNA) where: Base-Base interactions energy: -255.533 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.449 local terms energy: -129.095631 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -38.226 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: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -380.114485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.114485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.334540 (E_RNA) where: Base-Base interactions energy: -260.847 where: short stacking energy: -114.443 Base-Backbone interact. energy: -0.330 local terms energy: -119.157224 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -360.467778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.467778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.153642 (E_RNA) where: Base-Base interactions energy: -241.291 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.660 local terms energy: -121.202849 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 2.686 (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: 428 Temperature: 0.900000 Total energy: -466.343337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.343337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.543567 (E_RNA) where: Base-Base interactions energy: -316.183 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.430 local terms energy: -149.930068 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -464.559156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.559156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.077007 (E_RNA) where: Base-Base interactions energy: -327.280 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.045 local terms energy: -137.751597 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -37.999 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -443.066603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.066603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.093858 (E_RNA) where: Base-Base interactions energy: -305.117 where: short stacking energy: -135.677 Base-Backbone interact. energy: 0.108 local terms energy: -140.084517 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -438.666844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.666844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.181779 (E_RNA) where: Base-Base interactions energy: -296.352 where: short stacking energy: -128.302 Base-Backbone interact. energy: 0.313 local terms energy: -145.143428 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 2.515 (S_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: 428 Temperature: 1.100000 Total energy: -440.410000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.410000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.722619 (E_RNA) where: Base-Base interactions energy: -307.752 where: short stacking energy: -132.966 Base-Backbone interact. energy: 0.602 local terms energy: -133.572695 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -34.692 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: 428 Temperature: 1.150000 Total energy: -423.013583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.013583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.264049 (E_RNA) where: Base-Base interactions energy: -296.845 where: short stacking energy: -126.253 Base-Backbone interact. energy: -0.716 local terms energy: -125.702491 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -405.962748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.962748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.247236 (E_RNA) where: Base-Base interactions energy: -276.504 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.082 local terms energy: -129.660760 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -359.407824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.407824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.718486 (E_RNA) where: Base-Base interactions energy: -238.852 where: short stacking energy: -113.288 Base-Backbone interact. energy: -0.429 local terms energy: -120.437806 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -420.151177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.151177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.168847 (E_RNA) where: Base-Base interactions energy: -284.126 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.046 local terms energy: -136.997137 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -357.370597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.370597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.705996 (E_RNA) where: Base-Base interactions energy: -243.344 where: short stacking energy: -104.481 Base-Backbone interact. energy: 0.593 local terms energy: -114.954750 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -464.832043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.832043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.231983 (E_RNA) where: Base-Base interactions energy: -313.535 where: short stacking energy: -136.506 Base-Backbone interact. energy: -0.157 local terms energy: -151.540126 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -461.895362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.895362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.028190 (E_RNA) where: Base-Base interactions energy: -322.695 where: short stacking energy: -137.618 Base-Backbone interact. energy: -0.249 local terms energy: -139.084007 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -463.789316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.789316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.983488 (E_RNA) where: Base-Base interactions energy: -313.761 where: short stacking energy: -146.593 Base-Backbone interact. energy: 0.476 local terms energy: -150.698665 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -45.686 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: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -455.269845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.269845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.814506 (E_RNA) where: Base-Base interactions energy: -306.742 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.328 local terms energy: -148.744300 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -45.388 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: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -450.576203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.576203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.179801 (E_RNA) where: Base-Base interactions energy: -308.411 where: short stacking energy: -139.451 Base-Backbone interact. energy: 0.302 local terms energy: -144.070929 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -424.814624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.814624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.512708 (E_RNA) where: Base-Base interactions energy: -287.038 where: short stacking energy: -129.739 Base-Backbone interact. energy: -0.669 local terms energy: -138.805378 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -393.223619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.223619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.796584 (E_RNA) where: Base-Base interactions energy: -269.450 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.632 local terms energy: -124.714152 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -406.428686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.428686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.730239 (E_RNA) where: Base-Base interactions energy: -268.203 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.152 local terms energy: -138.375632 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -40.512 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: 429 Temperature: 1.300000 Total energy: -348.153250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.153250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.366409 (E_RNA) where: Base-Base interactions energy: -234.655 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.026 local terms energy: -113.685205 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -35.817 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -351.716449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.716449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.231775 (E_RNA) where: Base-Base interactions energy: -230.876 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.197 local terms energy: -121.158389 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -465.731712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.731712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.940345 (E_RNA) where: Base-Base interactions energy: -319.579 where: short stacking energy: -140.648 Base-Backbone interact. energy: -0.493 local terms energy: -145.868003 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -40.307 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: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -466.463292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.463292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.481630 (E_RNA) where: Base-Base interactions energy: -321.047 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.450 local terms energy: -144.984528 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -463.608777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.608777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.633211 (E_RNA) where: Base-Base interactions energy: -323.787 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.015 local terms energy: -139.831168 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -448.778526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.778526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.134736 (E_RNA) where: Base-Base interactions energy: -311.229 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.243 local terms energy: -139.663359 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -42.524 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: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -436.174207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.174207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.534583 (E_RNA) where: Base-Base interactions energy: -300.016 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.003 local terms energy: -137.515534 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -418.257805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.257805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.873237 (E_RNA) where: Base-Base interactions energy: -278.186 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.054 local terms energy: -141.633426 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -396.126928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.126928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.492186 (E_RNA) where: Base-Base interactions energy: -265.970 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.658 local terms energy: -129.864128 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -39.190 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -366.876821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.876821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.159891 (E_RNA) where: Base-Base interactions energy: -247.347 where: short stacking energy: -115.749 Base-Backbone interact. energy: -0.766 local terms energy: -119.046863 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -329.298414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.298414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.551200 (E_RNA) where: Base-Base interactions energy: -224.395 where: short stacking energy: -95.257 Base-Backbone interact. energy: -0.668 local terms energy: -104.487790 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -353.496018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.496018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.444514 (E_RNA) where: Base-Base interactions energy: -229.595 where: short stacking energy: -98.181 Base-Backbone interact. energy: -0.003 local terms energy: -124.846551 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -34.780 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -470.876758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.876758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.035096 (E_RNA) where: Base-Base interactions energy: -323.013 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.007 local terms energy: -148.015312 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -458.399135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.399135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.474119 (E_RNA) where: Base-Base interactions energy: -304.264 where: short stacking energy: -146.026 Base-Backbone interact. energy: -0.465 local terms energy: -153.744806 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -43.474 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: 431 Temperature: 1.000000 Total energy: -464.596235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.596235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.851940 (E_RNA) where: Base-Base interactions energy: -313.578 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.149 local terms energy: -151.125059 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -44.153 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: 431 Temperature: 1.050000 Total energy: -441.126168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.126168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.239842 (E_RNA) where: Base-Base interactions energy: -294.202 where: short stacking energy: -143.169 Base-Backbone interact. energy: -0.109 local terms energy: -146.928660 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -46.153 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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -422.327851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.327851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.671904 (E_RNA) where: Base-Base interactions energy: -292.476 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.022 local terms energy: -130.173160 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -405.823206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.823206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.027632 (E_RNA) where: Base-Base interactions energy: -270.066 where: short stacking energy: -117.870 Base-Backbone interact. energy: -0.341 local terms energy: -135.620371 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -34.408 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -413.896935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.896935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.086789 (E_RNA) where: Base-Base interactions energy: -278.285 where: short stacking energy: -134.854 Base-Backbone interact. energy: -0.400 local terms energy: -135.401442 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -368.707561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.707561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.854775 (E_RNA) where: Base-Base interactions energy: -245.932 where: short stacking energy: -122.536 Base-Backbone interact. energy: -0.311 local terms energy: -122.611607 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -36.487 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: 431 Temperature: 1.300000 Total energy: -367.030478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.030478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.796769 (E_RNA) where: Base-Base interactions energy: -247.071 where: short stacking energy: -109.661 Base-Backbone interact. energy: -0.120 local terms energy: -121.606100 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -366.110776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.110776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.717973 (E_RNA) where: Base-Base interactions energy: -243.426 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.585 local terms energy: -124.706669 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 2.607 (S_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: 432 Temperature: 0.900000 Total energy: -447.949743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.949743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.988087 (E_RNA) where: Base-Base interactions energy: -313.058 where: short stacking energy: -149.619 Base-Backbone interact. energy: 0.562 local terms energy: -135.492107 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -454.503594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.503594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.687608 (E_RNA) where: Base-Base interactions energy: -299.913 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.673 local terms energy: -154.101312 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -45.402 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -452.772700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.772700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.851106 (E_RNA) where: Base-Base interactions energy: -301.192 where: short stacking energy: -140.105 Base-Backbone interact. energy: -0.582 local terms energy: -151.077037 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -447.682785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.682785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.137668 (E_RNA) where: Base-Base interactions energy: -306.867 where: short stacking energy: -134.343 Base-Backbone interact. energy: -0.661 local terms energy: -140.609679 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -38.928 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: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -434.982227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.982227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.196461 (E_RNA) where: Base-Base interactions energy: -299.145 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.170 local terms energy: -135.880981 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -43.473 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: 432 Temperature: 1.150000 Total energy: -423.200757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.200757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.777948 (E_RNA) where: Base-Base interactions energy: -286.708 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.959 local terms energy: -138.111331 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -40.940 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: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -402.493746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.493746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.526242 (E_RNA) where: Base-Base interactions energy: -273.233 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.610 local terms energy: -128.683057 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -373.621748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.621748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.233716 (E_RNA) where: Base-Base interactions energy: -256.486 where: short stacking energy: -118.608 Base-Backbone interact. energy: -0.656 local terms energy: -117.092636 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -343.363411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.363411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.756685 (E_RNA) where: Base-Base interactions energy: -234.885 where: short stacking energy: -100.633 Base-Backbone interact. energy: -0.978 local terms energy: -109.894375 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 2.393 (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: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -348.502288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.502288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.636793 (E_RNA) where: Base-Base interactions energy: -236.906 where: short stacking energy: -111.499 Base-Backbone interact. energy: -1.212 local terms energy: -110.518440 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -466.542108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.542108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.609921 (E_RNA) where: Base-Base interactions energy: -312.407 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.281 local terms energy: -153.922009 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -45.106 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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -464.222749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.222749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.626690 (E_RNA) where: Base-Base interactions energy: -318.598 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.109 local terms energy: -145.920048 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -456.171825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.171825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.333725 (E_RNA) where: Base-Base interactions energy: -312.237 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.642 local terms energy: -144.454310 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -445.143875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.143875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.518580 (E_RNA) where: Base-Base interactions energy: -298.597 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.042 local terms energy: -146.879847 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -434.117731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.117731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.379982 (E_RNA) where: Base-Base interactions energy: -296.655 where: short stacking energy: -131.226 Base-Backbone interact. energy: -0.017 local terms energy: -137.707855 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -436.077005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.077005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.426646 (E_RNA) where: Base-Base interactions energy: -298.392 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.000 local terms energy: -138.034441 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -44.618 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -391.354337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.354337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.323750 (E_RNA) where: Base-Base interactions energy: -263.365 where: short stacking energy: -128.134 Base-Backbone interact. energy: -0.464 local terms energy: -129.494880 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -374.584610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.584610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.255342 (E_RNA) where: Base-Base interactions energy: -254.129 where: short stacking energy: -117.468 Base-Backbone interact. energy: -0.188 local terms energy: -121.937808 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -31.702 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -365.570317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.570317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.887832 (E_RNA) where: Base-Base interactions energy: -246.910 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.048 local terms energy: -118.929874 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -347.196673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.196673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.386095 (E_RNA) where: Base-Base interactions energy: -241.853 where: short stacking energy: -101.135 Base-Backbone interact. energy: -0.240 local terms energy: -105.292970 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -23.404 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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -466.286134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.286134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.421603 (E_RNA) where: Base-Base interactions energy: -318.071 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.559 local terms energy: -148.791779 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -462.699095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.699095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.836524 (E_RNA) where: Base-Base interactions energy: -307.471 where: short stacking energy: -146.714 Base-Backbone interact. energy: -0.606 local terms energy: -154.759353 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -46.196 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -458.978183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.978183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.210346 (E_RNA) where: Base-Base interactions energy: -318.172 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.256 local terms energy: -140.782676 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -442.691641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.691641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.673714 (E_RNA) where: Base-Base interactions energy: -304.970 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.094 local terms energy: -138.609862 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -427.262507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.262507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.469334 (E_RNA) where: Base-Base interactions energy: -283.965 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.729 local terms energy: -142.774825 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -382.912778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.912778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.005039 (E_RNA) where: Base-Base interactions energy: -261.265 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.442 local terms energy: -121.297555 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -35.582 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: 434 Temperature: 1.200000 Total energy: -405.770611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.770611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.845203 (E_RNA) where: Base-Base interactions energy: -283.270 where: short stacking energy: -132.082 Base-Backbone interact. energy: -0.466 local terms energy: -122.108885 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -39.628 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -381.920507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.920507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.457327 (E_RNA) where: Base-Base interactions energy: -251.205 where: short stacking energy: -113.386 Base-Backbone interact. energy: -0.180 local terms energy: -131.071886 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -362.983137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.983137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.508451 (E_RNA) where: Base-Base interactions energy: -240.775 where: short stacking energy: -108.334 Base-Backbone interact. energy: -0.073 local terms energy: -122.661348 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -34.243 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: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -360.797205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.797205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.843428 (E_RNA) where: Base-Base interactions energy: -242.511 where: short stacking energy: -106.581 Base-Backbone interact. energy: 0.759 local terms energy: -119.091929 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -466.349309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.349309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.421730 (E_RNA) where: Base-Base interactions energy: -313.260 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.009 local terms energy: -153.152215 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -465.818108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.818108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.914988 (E_RNA) where: Base-Base interactions energy: -324.407 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.106 local terms energy: -141.401475 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -458.188614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.188614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.248985 (E_RNA) where: Base-Base interactions energy: -309.065 where: short stacking energy: -141.430 Base-Backbone interact. energy: 0.088 local terms energy: -149.272310 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -461.396438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.396438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.966373 (E_RNA) where: Base-Base interactions energy: -309.347 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.001 local terms energy: -152.618696 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -436.564821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.564821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.494825 (E_RNA) where: Base-Base interactions energy: -294.068 where: short stacking energy: -139.682 Base-Backbone interact. energy: 0.082 local terms energy: -143.508192 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -42.495 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -378.431733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.431733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.929228 (E_RNA) where: Base-Base interactions energy: -243.966 where: short stacking energy: -113.612 Base-Backbone interact. energy: -0.114 local terms energy: -135.849753 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -393.888263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.888263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.355808 (E_RNA) where: Base-Base interactions energy: -275.246 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.033 local terms energy: -119.076199 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -393.079897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.079897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.393668 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -127.041 Base-Backbone interact. energy: -0.007 local terms energy: -127.359732 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -366.910801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.910801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.489647 (E_RNA) where: Base-Base interactions energy: -252.376 where: short stacking energy: -109.453 Base-Backbone interact. energy: -0.645 local terms energy: -114.467788 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -32.820 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -332.940503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.940503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.205635 (E_RNA) where: Base-Base interactions energy: -224.257 where: short stacking energy: -101.585 Base-Backbone interact. energy: 1.568 local terms energy: -110.516986 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -29.439 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -474.838107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.838107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.024048 (E_RNA) where: Base-Base interactions energy: -317.394 where: short stacking energy: -138.246 Base-Backbone interact. energy: -0.864 local terms energy: -156.766077 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -42.493 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -468.958541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.958541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.058294 (E_RNA) where: Base-Base interactions energy: -319.593 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.060 local terms energy: -149.405220 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -448.019203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.019203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.683084 (E_RNA) where: Base-Base interactions energy: -305.998 where: short stacking energy: -138.417 Base-Backbone interact. energy: -0.054 local terms energy: -142.631160 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -46.450 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: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -448.827422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.827422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.943035 (E_RNA) where: Base-Base interactions energy: -298.963 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.693 local terms energy: -149.286282 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -430.498851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.498851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.740682 (E_RNA) where: Base-Base interactions energy: -283.191 where: short stacking energy: -122.107 Base-Backbone interact. energy: -0.637 local terms energy: -146.912923 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -381.615256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.615256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.239898 (E_RNA) where: Base-Base interactions energy: -256.913 where: short stacking energy: -113.264 Base-Backbone interact. energy: -0.256 local terms energy: -125.071238 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -420.722503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.722503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.261327 (E_RNA) where: Base-Base interactions energy: -285.061 where: short stacking energy: -118.568 Base-Backbone interact. energy: -0.105 local terms energy: -136.095382 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -403.655247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.655247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.051070 (E_RNA) where: Base-Base interactions energy: -269.932 where: short stacking energy: -129.720 Base-Backbone interact. energy: -0.281 local terms energy: -133.838335 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -37.626 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -368.810410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.810410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.155234 (E_RNA) where: Base-Base interactions energy: -255.359 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.170 local terms energy: -115.626851 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -37.770 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -364.946323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.946323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.958388 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.362 local terms energy: -100.630236 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -34.252 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: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -473.834065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.834065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.901165 (E_RNA) where: Base-Base interactions energy: -323.002 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.068 local terms energy: -150.831317 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -461.859893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.859893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.976701 (E_RNA) where: Base-Base interactions energy: -316.129 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.214 local terms energy: -145.633730 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -42.589 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -457.057102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.057102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.436410 (E_RNA) where: Base-Base interactions energy: -308.376 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.285 local terms energy: -149.775631 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -45.051 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: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -444.876469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.876469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.891086 (E_RNA) where: Base-Base interactions energy: -304.072 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.270 local terms energy: -140.548874 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -435.363102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.363102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.551081 (E_RNA) where: Base-Base interactions energy: -291.045 where: short stacking energy: -136.066 Base-Backbone interact. energy: -0.574 local terms energy: -143.931255 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -45.865 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: 437 Temperature: 1.150000 Total energy: -380.063967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.063967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.552815 (E_RNA) where: Base-Base interactions energy: -255.976 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.238 local terms energy: -125.338803 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -33.418 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: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -368.847697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.847697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.377306 (E_RNA) where: Base-Base interactions energy: -243.702 where: short stacking energy: -118.411 Base-Backbone interact. energy: 0.664 local terms energy: -126.339276 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -31.441 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -375.077472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.077472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.502626 (E_RNA) where: Base-Base interactions energy: -249.417 where: short stacking energy: -114.395 Base-Backbone interact. energy: 0.791 local terms energy: -126.876756 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -363.640583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.640583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.822589 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -111.440 Base-Backbone interact. energy: -0.105 local terms energy: -114.866870 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -30.901 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -361.036442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.036442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.378080 (E_RNA) where: Base-Base interactions energy: -240.559 where: short stacking energy: -112.479 Base-Backbone interact. energy: -1.033 local terms energy: -119.785892 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -463.524268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.524268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.308619 (E_RNA) where: Base-Base interactions energy: -311.994 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.073 local terms energy: -153.241572 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -472.390755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.390755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.430261 (E_RNA) where: Base-Base interactions energy: -318.801 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.131 local terms energy: -153.498999 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -454.275168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.275168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.106816 (E_RNA) where: Base-Base interactions energy: -308.484 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.323 local terms energy: -146.299681 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -47.845 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: 438 Temperature: 1.050000 Total energy: -432.056238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.056238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.117660 (E_RNA) where: Base-Base interactions energy: -286.393 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.174 local terms energy: -145.550469 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -437.454838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.454838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.447336 (E_RNA) where: Base-Base interactions energy: -288.013 where: short stacking energy: -128.818 Base-Backbone interact. energy: -0.124 local terms energy: -150.310225 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -41.978 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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -375.256969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.256969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.141901 (E_RNA) where: Base-Base interactions energy: -264.070 where: short stacking energy: -116.544 Base-Backbone interact. energy: -0.984 local terms energy: -112.088044 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -380.456166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.456166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.655759 (E_RNA) where: Base-Base interactions energy: -269.491 where: short stacking energy: -116.993 Base-Backbone interact. energy: -0.269 local terms energy: -111.895553 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -33.710 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -355.557844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.557844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.454470 (E_RNA) where: Base-Base interactions energy: -238.046 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.120 local terms energy: -118.289214 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -28.534 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -364.762715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.762715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.282625 (E_RNA) where: Base-Base interactions energy: -254.204 where: short stacking energy: -128.624 Base-Backbone interact. energy: -0.816 local terms energy: -110.262094 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -36.230 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: 438 Temperature: 1.350000 Total energy: -366.908501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.908501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.055339 (E_RNA) where: Base-Base interactions energy: -248.928 where: short stacking energy: -121.206 Base-Backbone interact. energy: -0.078 local terms energy: -118.049251 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -463.868207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.868207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.378741 (E_RNA) where: Base-Base interactions energy: -318.386 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.078 local terms energy: -147.914865 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -472.799483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.799483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.046780 (E_RNA) where: Base-Base interactions energy: -326.490 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.368 local terms energy: -146.189444 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -463.048670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.048670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.481411 (E_RNA) where: Base-Base interactions energy: -315.490 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.297 local terms energy: -148.694911 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -434.965085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.965085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.448785 (E_RNA) where: Base-Base interactions energy: -302.251 where: short stacking energy: -136.516 Base-Backbone interact. energy: -0.011 local terms energy: -133.187686 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -42.853 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -441.750508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.750508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.823197 (E_RNA) where: Base-Base interactions energy: -296.086 where: short stacking energy: -138.625 Base-Backbone interact. energy: 0.798 local terms energy: -146.534953 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -43.388 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -404.747192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.747192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.298171 (E_RNA) where: Base-Base interactions energy: -270.780 where: short stacking energy: -123.685 Base-Backbone interact. energy: -0.655 local terms energy: -133.863313 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -37.883 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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -390.887292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.887292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.426958 (E_RNA) where: Base-Base interactions energy: -261.177 where: short stacking energy: -113.003 Base-Backbone interact. energy: -1.436 local terms energy: -128.814212 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -365.830972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.830972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.992247 (E_RNA) where: Base-Base interactions energy: -241.638 where: short stacking energy: -103.659 Base-Backbone interact. energy: -0.127 local terms energy: -124.227534 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -339.447983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.447983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.847575 (E_RNA) where: Base-Base interactions energy: -228.656 where: short stacking energy: -107.761 Base-Backbone interact. energy: 0.799 local terms energy: -111.990031 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -29.493 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -369.135676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.135676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.678513 (E_RNA) where: Base-Base interactions energy: -251.626 where: short stacking energy: -127.331 Base-Backbone interact. energy: 0.027 local terms energy: -118.079677 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -476.330256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.330256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.405818 (E_RNA) where: Base-Base interactions energy: -332.523 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.254 local terms energy: -143.628815 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -449.840007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.840007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.401370 (E_RNA) where: Base-Base interactions energy: -304.589 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.302 local terms energy: -145.510300 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -456.512334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.512334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.151353 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.008 local terms energy: -143.477129 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 2.639 (S_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: 440 Temperature: 1.050000 Total energy: -442.189302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.189302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.335980 (E_RNA) where: Base-Base interactions energy: -292.542 where: short stacking energy: -143.381 Base-Backbone interact. energy: -0.138 local terms energy: -149.655093 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -427.939051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.939051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.199597 (E_RNA) where: Base-Base interactions energy: -297.898 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.042 local terms energy: -130.259036 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -418.876042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.876042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.161248 (E_RNA) where: Base-Base interactions energy: -282.870 where: short stacking energy: -134.248 Base-Backbone interact. energy: -0.247 local terms energy: -136.044156 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -36.166 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -382.662476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.662476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.817861 (E_RNA) where: Base-Base interactions energy: -260.507 where: short stacking energy: -116.081 Base-Backbone interact. energy: -0.149 local terms energy: -123.162458 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -400.429876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.429876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.271323 (E_RNA) where: Base-Base interactions energy: -281.927 where: short stacking energy: -116.132 Base-Backbone interact. energy: 2.461 local terms energy: -122.805310 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -376.788813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.788813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.324273 (E_RNA) where: Base-Base interactions energy: -267.135 where: short stacking energy: -121.874 Base-Backbone interact. energy: 0.913 local terms energy: -111.103129 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -344.502362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.502362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.729931 (E_RNA) where: Base-Base interactions energy: -234.325 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.097 local terms energy: -110.307657 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -11.422 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -473.263407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.263407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.378140 (E_RNA) where: Base-Base interactions energy: -327.734 where: short stacking energy: -137.314 Base-Backbone interact. energy: -0.192 local terms energy: -145.452837 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -461.161173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.161173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.430506 (E_RNA) where: Base-Base interactions energy: -308.604 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.456 local terms energy: -152.370522 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -453.820176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.820176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.178969 (E_RNA) where: Base-Base interactions energy: -311.165 where: short stacking energy: -153.271 Base-Backbone interact. energy: 0.996 local terms energy: -144.010440 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -451.475504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.475504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.961642 (E_RNA) where: Base-Base interactions energy: -312.771 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.430 local terms energy: -138.760869 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -426.736872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.736872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.833823 (E_RNA) where: Base-Base interactions energy: -294.852 where: short stacking energy: -140.124 Base-Backbone interact. energy: -0.037 local terms energy: -131.945321 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -412.763706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.763706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.308824 (E_RNA) where: Base-Base interactions energy: -282.983 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.224 local terms energy: -130.101567 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -40.891 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: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -370.151571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.151571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.291870 (E_RNA) where: Base-Base interactions energy: -244.080 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.340 local terms energy: -125.871791 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -33.389 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -413.567878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.567878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.926333 (E_RNA) where: Base-Base interactions energy: -277.473 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.061 local terms energy: -137.392549 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -399.193684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.193684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.213388 (E_RNA) where: Base-Base interactions energy: -267.834 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.520 local terms energy: -132.859744 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -353.329708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.329708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.537768 (E_RNA) where: Base-Base interactions energy: -239.529 where: short stacking energy: -109.211 Base-Backbone interact. energy: -1.428 local terms energy: -112.580355 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -461.418394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.418394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.341866 (E_RNA) where: Base-Base interactions energy: -319.483 where: short stacking energy: -136.305 Base-Backbone interact. energy: -0.294 local terms energy: -143.564729 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -41.701 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: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -472.394194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.394194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.496663 (E_RNA) where: Base-Base interactions energy: -324.715 where: short stacking energy: -140.719 Base-Backbone interact. energy: -1.024 local terms energy: -146.757743 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -41.985 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -448.311789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.311789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.495142 (E_RNA) where: Base-Base interactions energy: -308.863 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.004 local terms energy: -139.627513 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -431.240279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.240279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.846878 (E_RNA) where: Base-Base interactions energy: -285.934 where: short stacking energy: -130.856 Base-Backbone interact. energy: -0.162 local terms energy: -145.750331 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -42.003 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -427.554463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.554463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.213429 (E_RNA) where: Base-Base interactions energy: -285.760 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.022 local terms energy: -142.431812 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -41.994 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: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -427.499029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.499029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.637952 (E_RNA) where: Base-Base interactions energy: -289.993 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.022 local terms energy: -137.623411 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -40.317 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -411.608697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.608697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.978657 (E_RNA) where: Base-Base interactions energy: -281.626 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.363 local terms energy: -129.989235 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -363.719266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.719266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.851376 (E_RNA) where: Base-Base interactions energy: -247.417 where: short stacking energy: -111.297 Base-Backbone interact. energy: -0.731 local terms energy: -116.703572 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -373.965599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.965599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.330710 (E_RNA) where: Base-Base interactions energy: -256.190 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.062 local terms energy: -118.079408 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -35.685 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: 442 Temperature: 1.350000 Total energy: -340.313840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.313840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.553206 (E_RNA) where: Base-Base interactions energy: -231.092 where: short stacking energy: -110.696 Base-Backbone interact. energy: 2.973 local terms energy: -112.433808 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -472.075715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.075715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.344161 (E_RNA) where: Base-Base interactions energy: -320.836 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.270 local terms energy: -153.238094 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -479.046338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.046338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.432987 (E_RNA) where: Base-Base interactions energy: -332.477 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.985 local terms energy: -145.971510 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -42.445 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: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -459.700844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.700844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.873793 (E_RNA) where: Base-Base interactions energy: -313.281 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.463 local terms energy: -146.130341 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -39.386 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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -428.565061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.565061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.239274 (E_RNA) where: Base-Base interactions energy: -304.809 where: short stacking energy: -131.739 Base-Backbone interact. energy: -0.403 local terms energy: -124.027980 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -37.215 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -431.766584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.766584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.864720 (E_RNA) where: Base-Base interactions energy: -297.890 where: short stacking energy: -139.236 Base-Backbone interact. energy: -0.250 local terms energy: -133.724035 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -41.957 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -417.080206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.080206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.084180 (E_RNA) where: Base-Base interactions energy: -293.993 where: short stacking energy: -125.060 Base-Backbone interact. energy: -0.401 local terms energy: -122.689930 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -31.677 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: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -415.795759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.795759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.669441 (E_RNA) where: Base-Base interactions energy: -285.872 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.014 local terms energy: -132.783117 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -47.201 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: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -379.778509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.778509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.968783 (E_RNA) where: Base-Base interactions energy: -251.794 where: short stacking energy: -111.694 Base-Backbone interact. energy: -0.554 local terms energy: -127.620780 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -30.364 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: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -367.554345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.554345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.640484 (E_RNA) where: Base-Base interactions energy: -240.821 where: short stacking energy: -104.976 Base-Backbone interact. energy: -0.125 local terms energy: -126.694605 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -345.898366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.898366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.133372 (E_RNA) where: Base-Base interactions energy: -227.975 where: short stacking energy: -98.621 Base-Backbone interact. energy: -0.525 local terms energy: -117.632817 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -478.764531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.764531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893982 (E_RNA) where: Base-Base interactions energy: -325.748 where: short stacking energy: -147.551 Base-Backbone interact. energy: 1.197 local terms energy: -154.342776 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -461.071623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.071623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.666744 (E_RNA) where: Base-Base interactions energy: -315.282 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.005 local terms energy: -146.380645 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -46.382 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -451.565298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.565298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.352460 (E_RNA) where: Base-Base interactions energy: -309.291 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.199 local terms energy: -142.861987 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -423.289799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.289799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.311965 (E_RNA) where: Base-Base interactions energy: -294.135 where: short stacking energy: -128.293 Base-Backbone interact. energy: -0.212 local terms energy: -128.964787 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -434.239866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.239866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.395670 (E_RNA) where: Base-Base interactions energy: -297.518 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.301 local terms energy: -136.576090 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -48.102 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -428.284549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.284549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.418016 (E_RNA) where: Base-Base interactions energy: -282.667 where: short stacking energy: -126.691 Base-Backbone interact. energy: -0.165 local terms energy: -145.586404 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -37.993 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -405.365738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.365738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.473042 (E_RNA) where: Base-Base interactions energy: -275.950 where: short stacking energy: -132.770 Base-Backbone interact. energy: -0.302 local terms energy: -129.221518 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -373.951122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.951122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.755835 (E_RNA) where: Base-Base interactions energy: -255.096 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.191 local terms energy: -120.469182 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -35.280 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -351.210366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.210366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.927233 (E_RNA) where: Base-Base interactions energy: -239.014 where: short stacking energy: -112.802 Base-Backbone interact. energy: -0.328 local terms energy: -112.585412 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -27.045 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -349.293176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.293176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.657627 (E_RNA) where: Base-Base interactions energy: -230.526 where: short stacking energy: -93.476 Base-Backbone interact. energy: 0.120 local terms energy: -119.252327 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -475.282550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.282550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.412328 (E_RNA) where: Base-Base interactions energy: -330.681 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.626 local terms energy: -144.105106 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -461.717192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.717192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.225534 (E_RNA) where: Base-Base interactions energy: -312.872 where: short stacking energy: -142.871 Base-Backbone interact. energy: -0.280 local terms energy: -149.073042 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -46.420 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: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -451.982692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.982692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.746107 (E_RNA) where: Base-Base interactions energy: -311.662 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.533 local terms energy: -142.551130 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -440.465686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.465686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.777564 (E_RNA) where: Base-Base interactions energy: -305.580 where: short stacking energy: -118.526 Base-Backbone interact. energy: -0.225 local terms energy: -134.972646 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -418.720480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.720480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.813045 (E_RNA) where: Base-Base interactions energy: -298.351 where: short stacking energy: -119.863 Base-Backbone interact. energy: 0.552 local terms energy: -121.014423 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -419.533244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.533244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.448134 (E_RNA) where: Base-Base interactions energy: -294.828 where: short stacking energy: -134.227 Base-Backbone interact. energy: -0.312 local terms energy: -125.307924 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -402.281543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.281543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.610449 (E_RNA) where: Base-Base interactions energy: -268.079 where: short stacking energy: -125.072 Base-Backbone interact. energy: 0.021 local terms energy: -134.552242 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -356.901452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.901452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.946738 (E_RNA) where: Base-Base interactions energy: -238.778 where: short stacking energy: -115.378 Base-Backbone interact. energy: -0.076 local terms energy: -119.092620 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -35.716 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -365.581780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.581780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.373209 (E_RNA) where: Base-Base interactions energy: -241.188 where: short stacking energy: -105.363 Base-Backbone interact. energy: 0.299 local terms energy: -125.484478 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -353.076276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.076276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.416456 (E_RNA) where: Base-Base interactions energy: -244.794 where: short stacking energy: -105.450 Base-Backbone interact. energy: -0.246 local terms energy: -108.377249 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -26.629 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: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -487.378575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.378575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.004221 (E_RNA) where: Base-Base interactions energy: -335.909 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.352 local terms energy: -151.744161 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -40.308 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: 446 Temperature: 0.950000 Total energy: -457.516162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.516162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.791672 (E_RNA) where: Base-Base interactions energy: -308.180 where: short stacking energy: -138.726 Base-Backbone interact. energy: -0.030 local terms energy: -149.581504 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -457.500697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.500697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.614530 (E_RNA) where: Base-Base interactions energy: -313.879 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.042 local terms energy: -143.693146 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -439.116069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.116069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.346178 (E_RNA) where: Base-Base interactions energy: -302.409 where: short stacking energy: -128.671 Base-Backbone interact. energy: -0.646 local terms energy: -136.290990 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -34.074 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: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -427.784931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.784931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.241356 (E_RNA) where: Base-Base interactions energy: -282.511 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.769 local terms energy: -144.961909 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -421.287222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.287222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.422526 (E_RNA) where: Base-Base interactions energy: -295.187 where: short stacking energy: -114.094 Base-Backbone interact. energy: -0.287 local terms energy: -125.948761 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -33.875 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -413.918669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.918669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.306121 (E_RNA) where: Base-Base interactions energy: -283.914 where: short stacking energy: -130.971 Base-Backbone interact. energy: -0.612 local terms energy: -129.779854 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -38.773 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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -408.036189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.036189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.573013 (E_RNA) where: Base-Base interactions energy: -283.659 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.503 local terms energy: -124.411343 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -351.226100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.226100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.418267 (E_RNA) where: Base-Base interactions energy: -239.104 where: short stacking energy: -109.062 Base-Backbone interact. energy: -0.364 local terms energy: -111.950153 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -370.595978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.595978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.262211 (E_RNA) where: Base-Base interactions energy: -249.421 where: short stacking energy: -111.961 Base-Backbone interact. energy: -0.062 local terms energy: -121.778583 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -32.988 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -485.747566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.747566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.841114 (E_RNA) where: Base-Base interactions energy: -337.228 where: short stacking energy: -150.416 Base-Backbone interact. energy: -1.174 local terms energy: -147.438803 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -40.930 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -468.627919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.627919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.352918 (E_RNA) where: Base-Base interactions energy: -323.549 where: short stacking energy: -143.397 Base-Backbone interact. energy: -0.286 local terms energy: -145.518119 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -43.887 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: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -449.200563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.200563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.259316 (E_RNA) where: Base-Base interactions energy: -302.843 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.576 local terms energy: -145.839483 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -44.757 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -434.149931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.149931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.355547 (E_RNA) where: Base-Base interactions energy: -296.279 where: short stacking energy: -146.273 Base-Backbone interact. energy: -0.531 local terms energy: -137.546213 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -444.383086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.383086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.621697 (E_RNA) where: Base-Base interactions energy: -310.014 where: short stacking energy: -130.263 Base-Backbone interact. energy: -0.208 local terms energy: -135.399280 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -427.807301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.807301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.089707 (E_RNA) where: Base-Base interactions energy: -290.780 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.007 local terms energy: -137.302619 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -410.516385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.516385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.587384 (E_RNA) where: Base-Base interactions energy: -282.529 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.103 local terms energy: -127.955257 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -40.132 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -407.388968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.388968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.917186 (E_RNA) where: Base-Base interactions energy: -275.594 where: short stacking energy: -124.173 Base-Backbone interact. energy: -0.218 local terms energy: -132.105899 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -39.776 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: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -354.348519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.348519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.836352 (E_RNA) where: Base-Base interactions energy: -226.970 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.006 local terms energy: -127.859514 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -372.710741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.710741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.503289 (E_RNA) where: Base-Base interactions energy: -254.677 where: short stacking energy: -115.704 Base-Backbone interact. energy: 1.602 local terms energy: -121.428825 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -31.440 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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -472.295573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.295573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.372376 (E_RNA) where: Base-Base interactions energy: -329.827 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.798 local terms energy: -141.748286 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -467.189147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.189147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.746610 (E_RNA) where: Base-Base interactions energy: -322.254 where: short stacking energy: -145.067 Base-Backbone interact. energy: -0.324 local terms energy: -146.168238 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -43.182 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -449.110763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.110763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.154149 (E_RNA) where: Base-Base interactions energy: -309.383 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.005 local terms energy: -140.766659 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -437.152377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.152377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.385439 (E_RNA) where: Base-Base interactions energy: -291.184 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.018 local terms energy: -146.183775 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -439.928280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.928280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.933408 (E_RNA) where: Base-Base interactions energy: -298.704 where: short stacking energy: -135.404 Base-Backbone interact. energy: 0.018 local terms energy: -142.247533 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -43.414 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: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -409.053918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.053918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.017523 (E_RNA) where: Base-Base interactions energy: -277.033 where: short stacking energy: -133.939 Base-Backbone interact. energy: -0.282 local terms energy: -133.702524 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -427.326291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.326291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.418921 (E_RNA) where: Base-Base interactions energy: -299.426 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.705 local terms energy: -128.287835 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -370.529337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.529337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.783631 (E_RNA) where: Base-Base interactions energy: -252.640 where: short stacking energy: -124.982 Base-Backbone interact. energy: -0.092 local terms energy: -118.051143 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -348.387553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.387553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.823388 (E_RNA) where: Base-Base interactions energy: -236.949 where: short stacking energy: -110.380 Base-Backbone interact. energy: 2.368 local terms energy: -114.242537 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -32.271 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: 448 Temperature: 1.350000 Total energy: -371.601072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.601072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.323543 (E_RNA) where: Base-Base interactions energy: -244.106 where: short stacking energy: -117.997 Base-Backbone interact. energy: -0.046 local terms energy: -128.171868 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -35.227 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: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -478.831145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.831145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.288491 (E_RNA) where: Base-Base interactions energy: -325.662 where: short stacking energy: -141.355 Base-Backbone interact. energy: -0.296 local terms energy: -153.330681 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -454.730754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.730754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.094186 (E_RNA) where: Base-Base interactions energy: -310.565 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.931 local terms energy: -144.598710 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -445.779647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.779647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.491868 (E_RNA) where: Base-Base interactions energy: -304.392 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.282 local terms energy: -141.817082 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -448.563330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.563330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.740172 (E_RNA) where: Base-Base interactions energy: -306.645 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.286 local terms energy: -141.809154 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -42.915 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: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -437.622834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.622834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.339452 (E_RNA) where: Base-Base interactions energy: -290.622 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.037 local terms energy: -148.680699 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -434.466354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.466354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.479698 (E_RNA) where: Base-Base interactions energy: -301.785 where: short stacking energy: -148.499 Base-Backbone interact. energy: -0.487 local terms energy: -133.207559 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -399.711884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.711884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.248736 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -125.592 Base-Backbone interact. energy: -0.384 local terms energy: -132.927417 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -374.931394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.931394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.090106 (E_RNA) where: Base-Base interactions energy: -250.264 where: short stacking energy: -115.657 Base-Backbone interact. energy: -0.216 local terms energy: -124.610710 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -37.344 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: 449 Temperature: 1.300000 Total energy: -385.328466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.328466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.622019 (E_RNA) where: Base-Base interactions energy: -262.853 where: short stacking energy: -115.092 Base-Backbone interact. energy: -0.103 local terms energy: -122.666175 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -343.188152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.188152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.060367 (E_RNA) where: Base-Base interactions energy: -230.693 where: short stacking energy: -105.106 Base-Backbone interact. energy: -0.962 local terms energy: -112.405225 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -478.809157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.809157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.020129 (E_RNA) where: Base-Base interactions energy: -336.696 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.492 local terms energy: -141.832369 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -42.771 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: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -452.488285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.488285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.659514 (E_RNA) where: Base-Base interactions energy: -307.074 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.133 local terms energy: -145.452564 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -445.220320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.220320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.343515 (E_RNA) where: Base-Base interactions energy: -299.430 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.522 local terms energy: -145.391805 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -443.715162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.715162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.447380 (E_RNA) where: Base-Base interactions energy: -317.176 where: short stacking energy: -143.477 Base-Backbone interact. energy: -0.083 local terms energy: -128.188561 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -415.092746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.092746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.379054 (E_RNA) where: Base-Base interactions energy: -290.108 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.441 local terms energy: -124.830107 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -418.261426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.261426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.711286 (E_RNA) where: Base-Base interactions energy: -277.587 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.544 local terms energy: -140.580914 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -40.162 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -398.405742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.405742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.713777 (E_RNA) where: Base-Base interactions energy: -279.638 where: short stacking energy: -122.417 Base-Backbone interact. energy: -0.286 local terms energy: -118.789332 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -394.712941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.712941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.287095 (E_RNA) where: Base-Base interactions energy: -276.628 where: short stacking energy: -115.063 Base-Backbone interact. energy: 5.698 local terms energy: -124.357211 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -35.172 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: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -359.755144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.755144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.977083 (E_RNA) where: Base-Base interactions energy: -239.179 where: short stacking energy: -110.989 Base-Backbone interact. energy: -0.665 local terms energy: -121.133119 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -34.068 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -360.153559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.153559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.965440 (E_RNA) where: Base-Base interactions energy: -254.805 where: short stacking energy: -113.333 Base-Backbone interact. energy: -1.173 local terms energy: -105.986765 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -480.202942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.202942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.366158 (E_RNA) where: Base-Base interactions energy: -337.147 where: short stacking energy: -145.392 Base-Backbone interact. energy: -0.408 local terms energy: -142.811789 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -40.106 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: 451 Temperature: 0.950000 Total energy: -464.905598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.905598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.442675 (E_RNA) where: Base-Base interactions energy: -321.646 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.602 local terms energy: -143.194789 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -442.490497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.490497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.895075 (E_RNA) where: Base-Base interactions energy: -304.947 where: short stacking energy: -139.152 Base-Backbone interact. energy: 0.248 local terms energy: -138.195595 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -438.785550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.785550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.896779 (E_RNA) where: Base-Base interactions energy: -307.038 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.887 local terms energy: -132.971561 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -416.761945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.761945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.971412 (E_RNA) where: Base-Base interactions energy: -289.481 where: short stacking energy: -124.680 Base-Backbone interact. energy: 0.783 local terms energy: -129.273928 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -399.646115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.646115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.998777 (E_RNA) where: Base-Base interactions energy: -270.195 where: short stacking energy: -124.294 Base-Backbone interact. energy: -0.592 local terms energy: -129.211900 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -33.081 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: 451 Temperature: 1.200000 Total energy: -406.910334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.910334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.004579 (E_RNA) where: Base-Base interactions energy: -270.887 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.628 local terms energy: -136.489337 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -34.513 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: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -356.882668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.882668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.066011 (E_RNA) where: Base-Base interactions energy: -234.563 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.374 local terms energy: -122.129673 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -341.118512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.118512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.427587 (E_RNA) where: Base-Base interactions energy: -229.737 where: short stacking energy: -108.676 Base-Backbone interact. energy: -0.754 local terms energy: -112.936608 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -28.409 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -340.513878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.513878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.816310 (E_RNA) where: Base-Base interactions energy: -235.871 where: short stacking energy: -105.072 Base-Backbone interact. energy: -1.383 local terms energy: -103.562675 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -474.156692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.156692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.202830 (E_RNA) where: Base-Base interactions energy: -332.926 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.308 local terms energy: -140.968952 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -466.799938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.799938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.846100 (E_RNA) where: Base-Base interactions energy: -320.888 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.473 local terms energy: -145.485027 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -463.013348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.013348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.959331 (E_RNA) where: Base-Base interactions energy: -321.561 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.514 local terms energy: -142.883815 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -441.481935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.481935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.617968 (E_RNA) where: Base-Base interactions energy: -296.377 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.009 local terms energy: -145.231909 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -428.069439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.069439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.907228 (E_RNA) where: Base-Base interactions energy: -293.040 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.006 local terms energy: -136.861639 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -374.742372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.742372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.855085 (E_RNA) where: Base-Base interactions energy: -251.943 where: short stacking energy: -112.651 Base-Backbone interact. energy: -1.419 local terms energy: -121.493873 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -389.743011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.743011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.907542 (E_RNA) where: Base-Base interactions energy: -259.930 where: short stacking energy: -119.939 Base-Backbone interact. energy: -0.416 local terms energy: -129.561661 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -38.064 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: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -375.075288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.075288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.200492 (E_RNA) where: Base-Base interactions energy: -258.584 where: short stacking energy: -125.697 Base-Backbone interact. energy: -0.110 local terms energy: -116.505984 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -37.052 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: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -339.931879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.931879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.484922 (E_RNA) where: Base-Base interactions energy: -230.209 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.522 local terms energy: -109.753664 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -340.559106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.559106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.598097 (E_RNA) where: Base-Base interactions energy: -228.788 where: short stacking energy: -97.857 Base-Backbone interact. energy: -0.656 local terms energy: -113.154164 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -489.739520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.954364 (E_RNA) where: Base-Base interactions energy: -339.558 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.130 local terms energy: -150.267191 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -457.674626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.674626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.897181 (E_RNA) where: Base-Base interactions energy: -307.880 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.011 local terms energy: -150.006245 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -45.250 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -447.996260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.996260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.273491 (E_RNA) where: Base-Base interactions energy: -308.674 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.212 local terms energy: -141.387138 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -41.229 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: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -446.039161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.039161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.257092 (E_RNA) where: Base-Base interactions energy: -302.320 where: short stacking energy: -133.717 Base-Backbone interact. energy: 0.253 local terms energy: -145.190554 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -444.090355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.090355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.298784 (E_RNA) where: Base-Base interactions energy: -303.692 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.144 local terms energy: -140.463082 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -420.844780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.844780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.202530 (E_RNA) where: Base-Base interactions energy: -283.803 where: short stacking energy: -116.720 Base-Backbone interact. energy: -0.629 local terms energy: -136.770668 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -388.094663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.094663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.976567 (E_RNA) where: Base-Base interactions energy: -258.170 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.053 local terms energy: -130.754001 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -36.480 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -372.244141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.244141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.455250 (E_RNA) where: Base-Base interactions energy: -254.412 where: short stacking energy: -107.357 Base-Backbone interact. energy: -0.633 local terms energy: -117.409662 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -26.844 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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -355.398859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.398859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.460363 (E_RNA) where: Base-Base interactions energy: -241.715 where: short stacking energy: -117.619 Base-Backbone interact. energy: 0.429 local terms energy: -114.173785 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -29.938 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: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -331.007719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.007719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.371752 (E_RNA) where: Base-Base interactions energy: -229.192 where: short stacking energy: -101.010 Base-Backbone interact. energy: -1.098 local terms energy: -103.081549 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -29.280 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: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -477.903176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.903176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.839905 (E_RNA) where: Base-Base interactions energy: -328.198 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.071 local terms energy: -150.570745 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -38.349 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -464.613601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.613601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.457755 (E_RNA) where: Base-Base interactions energy: -322.025 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.100 local terms energy: -143.332200 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -452.051993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.051993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.073601 (E_RNA) where: Base-Base interactions energy: -311.205 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.259 local terms energy: -140.609202 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -446.360056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.360056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.409954 (E_RNA) where: Base-Base interactions energy: -304.416 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.039 local terms energy: -141.955245 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -39.907 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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -437.511305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.511305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.586589 (E_RNA) where: Base-Base interactions energy: -292.523 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.154 local terms energy: -144.909787 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -44.260 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: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -409.335155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.335155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.795120 (E_RNA) where: Base-Base interactions energy: -275.564 where: short stacking energy: -130.499 Base-Backbone interact. energy: -0.328 local terms energy: -133.903560 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -42.398 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: 454 Temperature: 1.200000 Total energy: -368.568906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.568906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.171571 (E_RNA) where: Base-Base interactions energy: -240.482 where: short stacking energy: -127.151 Base-Backbone interact. energy: 0.326 local terms energy: -129.016040 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -35.293 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -396.412065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.412065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.738048 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -122.245 Base-Backbone interact. energy: -0.543 local terms energy: -136.257092 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -360.831205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.831205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.468064 (E_RNA) where: Base-Base interactions energy: -240.442 where: short stacking energy: -109.482 Base-Backbone interact. energy: -0.550 local terms energy: -121.475884 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -33.071 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: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -348.927665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.927665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.798792 (E_RNA) where: Base-Base interactions energy: -231.978 where: short stacking energy: -106.502 Base-Backbone interact. energy: -0.289 local terms energy: -117.531620 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -472.538403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.538403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.656596 (E_RNA) where: Base-Base interactions energy: -330.253 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.357 local terms energy: -142.046734 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -462.495541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.495541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.268821 (E_RNA) where: Base-Base interactions energy: -305.292 where: short stacking energy: -148.002 Base-Backbone interact. energy: -0.082 local terms energy: -157.894107 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -45.515 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -451.830043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.830043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.066957 (E_RNA) where: Base-Base interactions energy: -312.256 where: short stacking energy: -132.010 Base-Backbone interact. energy: -0.234 local terms energy: -139.577053 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -39.962 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: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -451.099427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.099427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.180130 (E_RNA) where: Base-Base interactions energy: -312.695 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.000 local terms energy: -138.485166 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -46.266 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -437.265664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.265664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.407395 (E_RNA) where: Base-Base interactions energy: -299.746 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.089 local terms energy: -137.572234 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -37.704 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: 455 Temperature: 1.150000 Total energy: -410.743322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.743322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.117630 (E_RNA) where: Base-Base interactions energy: -283.469 where: short stacking energy: -127.690 Base-Backbone interact. energy: -0.067 local terms energy: -127.581966 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -377.602381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.602381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.780969 (E_RNA) where: Base-Base interactions energy: -246.853 where: short stacking energy: -121.844 Base-Backbone interact. energy: -0.477 local terms energy: -130.451469 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -369.732008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.732008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.139038 (E_RNA) where: Base-Base interactions energy: -241.373 where: short stacking energy: -122.325 Base-Backbone interact. energy: -0.318 local terms energy: -129.447604 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -38.440 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -354.274852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.274852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.707719 (E_RNA) where: Base-Base interactions energy: -234.689 where: short stacking energy: -114.283 Base-Backbone interact. energy: -0.109 local terms energy: -121.910233 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -341.260915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.260915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.591588 (E_RNA) where: Base-Base interactions energy: -229.171 where: short stacking energy: -103.273 Base-Backbone interact. energy: -0.479 local terms energy: -111.940847 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -482.198300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.198300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.442215 (E_RNA) where: Base-Base interactions energy: -329.315 where: short stacking energy: -138.519 Base-Backbone interact. energy: -0.120 local terms energy: -153.007199 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -463.007094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.007094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.369208 (E_RNA) where: Base-Base interactions energy: -311.062 where: short stacking energy: -142.164 Base-Backbone interact. energy: 1.227 local terms energy: -154.534145 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -454.557821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.557821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.627720 (E_RNA) where: Base-Base interactions energy: -329.669 where: short stacking energy: -136.040 Base-Backbone interact. energy: 0.173 local terms energy: -125.132105 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -39.323 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: 456 Temperature: 1.050000 Total energy: -433.422326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.422326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.641714 (E_RNA) where: Base-Base interactions energy: -299.061 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.136 local terms energy: -134.444752 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -43.249 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -429.041927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.041927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.259609 (E_RNA) where: Base-Base interactions energy: -280.587 where: short stacking energy: -131.772 Base-Backbone interact. energy: -0.004 local terms energy: -148.669457 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -416.285300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.285300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.495013 (E_RNA) where: Base-Base interactions energy: -286.271 where: short stacking energy: -129.209 Base-Backbone interact. energy: -0.197 local terms energy: -130.027221 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -387.754036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.754036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.911274 (E_RNA) where: Base-Base interactions energy: -253.842 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.231 local terms energy: -133.837997 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -380.200676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.200676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.566525 (E_RNA) where: Base-Base interactions energy: -259.340 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.498 local terms energy: -120.728468 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -372.314013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.314013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.491046 (E_RNA) where: Base-Base interactions energy: -249.227 where: short stacking energy: -120.824 Base-Backbone interact. energy: 0.792 local terms energy: -124.056089 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -350.227579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.227579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.853721 (E_RNA) where: Base-Base interactions energy: -237.549 where: short stacking energy: -105.810 Base-Backbone interact. energy: -0.858 local terms energy: -113.446151 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -33.077 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: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -483.640731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.640731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.929784 (E_RNA) where: Base-Base interactions energy: -329.407 where: short stacking energy: -150.245 Base-Backbone interact. energy: -0.851 local terms energy: -153.671351 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -41.233 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: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -467.305142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.305142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.401728 (E_RNA) where: Base-Base interactions energy: -332.443 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.308 local terms energy: -134.650166 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -470.363599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.363599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.629872 (E_RNA) where: Base-Base interactions energy: -321.657 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.034 local terms energy: -149.939216 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -452.322505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.322505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.554539 (E_RNA) where: Base-Base interactions energy: -300.916 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.123 local terms energy: -151.516180 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -433.318992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.318992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.546465 (E_RNA) where: Base-Base interactions energy: -290.197 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.050 local terms energy: -143.299338 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -43.758 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -415.075199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.075199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.314689 (E_RNA) where: Base-Base interactions energy: -288.392 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.255 local terms energy: -126.667499 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -371.834402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.834402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.193558 (E_RNA) where: Base-Base interactions energy: -242.862 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.496 local terms energy: -128.835755 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -29.617 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: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -368.165465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.165465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.266374 (E_RNA) where: Base-Base interactions energy: -246.547 where: short stacking energy: -114.685 Base-Backbone interact. energy: -0.437 local terms energy: -121.281916 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -350.235812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.235812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.986481 (E_RNA) where: Base-Base interactions energy: -237.561 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.017 local terms energy: -113.407708 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -311.130087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.130087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.915137 (E_RNA) where: Base-Base interactions energy: -198.957 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.200 local terms energy: -112.757974 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -471.244328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.244328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.308856 (E_RNA) where: Base-Base interactions energy: -324.831 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.188 local terms energy: -146.289513 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -468.143777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.143777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.281469 (E_RNA) where: Base-Base interactions energy: -322.851 where: short stacking energy: -136.970 Base-Backbone interact. energy: -0.671 local terms energy: -144.759677 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -37.572 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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -454.701592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.701592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.029799 (E_RNA) where: Base-Base interactions energy: -322.668 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.070 local terms energy: -132.291380 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -42.031 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: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -446.925499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.925499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.118555 (E_RNA) where: Base-Base interactions energy: -299.760 where: short stacking energy: -139.638 Base-Backbone interact. energy: 0.772 local terms energy: -148.130758 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -44.292 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: 458 Temperature: 1.100000 Total energy: -469.024744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.024744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.046449 (E_RNA) where: Base-Base interactions energy: -321.913 where: short stacking energy: -140.621 Base-Backbone interact. energy: -1.126 local terms energy: -146.008086 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -422.242613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.242613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.449789 (E_RNA) where: Base-Base interactions energy: -287.703 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.349 local terms energy: -134.398073 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -391.408482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.408482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.514943 (E_RNA) where: Base-Base interactions energy: -276.521 where: short stacking energy: -115.920 Base-Backbone interact. energy: -0.949 local terms energy: -114.044855 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -30.076 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: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -376.623157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.623157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.783289 (E_RNA) where: Base-Base interactions energy: -254.859 where: short stacking energy: -127.858 Base-Backbone interact. energy: 0.815 local terms energy: -122.739454 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -362.137278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.137278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.476057 (E_RNA) where: Base-Base interactions energy: -253.937 where: short stacking energy: -111.719 Base-Backbone interact. energy: -0.347 local terms energy: -108.191737 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -339.315982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.315982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.543390 (E_RNA) where: Base-Base interactions energy: -223.009 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.586 local terms energy: -115.948361 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -469.858207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.858207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.242040 (E_RNA) where: Base-Base interactions energy: -322.791 where: short stacking energy: -135.227 Base-Backbone interact. energy: -1.115 local terms energy: -146.335967 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -40.505 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: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -467.671263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.671263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.788007 (E_RNA) where: Base-Base interactions energy: -322.109 where: short stacking energy: -147.051 Base-Backbone interact. energy: 0.075 local terms energy: -145.753396 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -39.139 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -439.179011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.179011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.594235 (E_RNA) where: Base-Base interactions energy: -296.168 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.280 local terms energy: -143.146746 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -446.364114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.364114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.860525 (E_RNA) where: Base-Base interactions energy: -299.205 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.030 local terms energy: -147.626146 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -44.132 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -435.075519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.075519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.290065 (E_RNA) where: Base-Base interactions energy: -300.993 where: short stacking energy: -127.745 Base-Backbone interact. energy: -0.012 local terms energy: -134.285287 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -44.780 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: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -396.171766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.171766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.565195 (E_RNA) where: Base-Base interactions energy: -278.446 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.292 local terms energy: -117.827098 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -34.633 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: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -427.994003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.994003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.095951 (E_RNA) where: Base-Base interactions energy: -288.912 where: short stacking energy: -140.119 Base-Backbone interact. energy: -0.013 local terms energy: -139.170673 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -378.335303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.335303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.464764 (E_RNA) where: Base-Base interactions energy: -256.758 where: short stacking energy: -128.078 Base-Backbone interact. energy: -0.525 local terms energy: -124.181756 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -361.169480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.169480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.291045 (E_RNA) where: Base-Base interactions energy: -243.729 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.204 local terms energy: -118.357695 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -372.498961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.498961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.303685 (E_RNA) where: Base-Base interactions energy: -247.059 where: short stacking energy: -118.342 Base-Backbone interact. energy: -0.328 local terms energy: -125.916625 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -33.909 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: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -468.056711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.056711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.218455 (E_RNA) where: Base-Base interactions energy: -323.463 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.113 local terms energy: -144.642947 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -473.425080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.425080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.573598 (E_RNA) where: Base-Base interactions energy: -324.912 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.413 local terms energy: -148.248735 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -446.536651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.536651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.754533 (E_RNA) where: Base-Base interactions energy: -305.983 where: short stacking energy: -130.066 Base-Backbone interact. energy: -1.476 local terms energy: -139.295534 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -35.972 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: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -412.851338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.851338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.010794 (E_RNA) where: Base-Base interactions energy: -278.591 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.245 local terms energy: -134.174855 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -431.570655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.570655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.713063 (E_RNA) where: Base-Base interactions energy: -282.904 where: short stacking energy: -134.060 Base-Backbone interact. energy: -0.435 local terms energy: -148.374008 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -384.723357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.723357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.988694 (E_RNA) where: Base-Base interactions energy: -261.761 where: short stacking energy: -110.473 Base-Backbone interact. energy: -0.202 local terms energy: -125.025668 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -379.001241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.001241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.456549 (E_RNA) where: Base-Base interactions energy: -260.242 where: short stacking energy: -101.411 Base-Backbone interact. energy: -0.873 local terms energy: -119.340866 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -385.224016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.224016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.426221 (E_RNA) where: Base-Base interactions energy: -260.920 where: short stacking energy: -126.270 Base-Backbone interact. energy: -0.944 local terms energy: -123.561730 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -35.964 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: 460 Temperature: 1.300000 Total energy: -369.998470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.998470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.612323 (E_RNA) where: Base-Base interactions energy: -249.480 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.128 local terms energy: -121.004565 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -345.742649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.742649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.823398 (E_RNA) where: Base-Base interactions energy: -233.685 where: short stacking energy: -102.328 Base-Backbone interact. energy: -0.366 local terms energy: -111.772230 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -487.964751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.964751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.164067 (E_RNA) where: Base-Base interactions energy: -339.789 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.798 local terms energy: -147.577264 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -39.625 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: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -474.715666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.715666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.889472 (E_RNA) where: Base-Base interactions energy: -327.877 where: short stacking energy: -142.553 Base-Backbone interact. energy: -0.222 local terms energy: -146.789766 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -462.193408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.193408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.301528 (E_RNA) where: Base-Base interactions energy: -322.706 where: short stacking energy: -141.910 Base-Backbone interact. energy: -0.369 local terms energy: -139.226200 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -40.828 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -424.828438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.828438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.963309 (E_RNA) where: Base-Base interactions energy: -289.339 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.182 local terms energy: -135.442877 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -442.398035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.398035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.730140 (E_RNA) where: Base-Base interactions energy: -294.670 where: short stacking energy: -137.845 Base-Backbone interact. energy: -1.225 local terms energy: -146.834461 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -40.473 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: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -412.087059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.087059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.378705 (E_RNA) where: Base-Base interactions energy: -282.532 where: short stacking energy: -132.357 Base-Backbone interact. energy: 0.216 local terms energy: -130.062211 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -383.843496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.843496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.820526 (E_RNA) where: Base-Base interactions energy: -252.123 where: short stacking energy: -120.255 Base-Backbone interact. energy: -1.588 local terms energy: -132.108773 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -32.765 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -375.252110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.252110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.910352 (E_RNA) where: Base-Base interactions energy: -261.228 where: short stacking energy: -121.189 Base-Backbone interact. energy: 1.054 local terms energy: -115.736448 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -36.213 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: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -387.008282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.008282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.992795 (E_RNA) where: Base-Base interactions energy: -268.672 where: short stacking energy: -119.250 Base-Backbone interact. energy: 0.830 local terms energy: -120.150434 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -361.200616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.200616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.108903 (E_RNA) where: Base-Base interactions energy: -234.516 where: short stacking energy: -105.656 Base-Backbone interact. energy: -0.301 local terms energy: -127.292315 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -471.255814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.255814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.315905 (E_RNA) where: Base-Base interactions energy: -331.674 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.216 local terms energy: -139.425953 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -39.217 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -466.031974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.031974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.159978 (E_RNA) where: Base-Base interactions energy: -325.465 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.082 local terms energy: -140.612880 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -466.007175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.007175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.370087 (E_RNA) where: Base-Base interactions energy: -317.628 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.296 local terms energy: -149.446108 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -438.584569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.584569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.786328 (E_RNA) where: Base-Base interactions energy: -299.729 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.199 local terms energy: -138.857902 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -39.871 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -440.861130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.861130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.437960 (E_RNA) where: Base-Base interactions energy: -298.842 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.383 local terms energy: -142.213188 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -41.519 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: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -416.514661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.514661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.275425 (E_RNA) where: Base-Base interactions energy: -293.962 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.646 local terms energy: -122.667196 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -405.844935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.844935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.601226 (E_RNA) where: Base-Base interactions energy: -280.174 where: short stacking energy: -133.939 Base-Backbone interact. energy: -0.067 local terms energy: -127.360289 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -37.639 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -371.282383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.282383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.009493 (E_RNA) where: Base-Base interactions energy: -249.084 where: short stacking energy: -111.945 Base-Backbone interact. energy: 0.073 local terms energy: -122.998101 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -37.172 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: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -393.692916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.692916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.180594 (E_RNA) where: Base-Base interactions energy: -260.762 where: short stacking energy: -131.343 Base-Backbone interact. energy: -0.087 local terms energy: -133.331735 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -345.281704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.281704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.793620 (E_RNA) where: Base-Base interactions energy: -235.297 where: short stacking energy: -101.996 Base-Backbone interact. energy: -1.622 local terms energy: -108.874426 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -28.108 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: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -467.618990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.618990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.744864 (E_RNA) where: Base-Base interactions energy: -321.066 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.276 local terms energy: -146.402985 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -39.883 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: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -473.884839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.884839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.116796 (E_RNA) where: Base-Base interactions energy: -323.506 where: short stacking energy: -137.785 Base-Backbone interact. energy: 1.257 local terms energy: -151.867898 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -456.636236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.636236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.201345 (E_RNA) where: Base-Base interactions energy: -313.283 where: short stacking energy: -135.548 Base-Backbone interact. energy: 2.270 local terms energy: -147.188081 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -452.073207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.073207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.545536 (E_RNA) where: Base-Base interactions energy: -312.387 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.528 local terms energy: -139.630406 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.605 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: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -444.753225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.753225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.078235 (E_RNA) where: Base-Base interactions energy: -310.205 where: short stacking energy: -147.024 Base-Backbone interact. energy: -0.015 local terms energy: -135.858443 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -387.711481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.711481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.591669 (E_RNA) where: Base-Base interactions energy: -263.895 where: short stacking energy: -112.238 Base-Backbone interact. energy: -0.272 local terms energy: -124.424661 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.880 (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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -415.785123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.785123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.625264 (E_RNA) where: Base-Base interactions energy: -278.856 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.824 local terms energy: -136.945371 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -362.609347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.609347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.032304 (E_RNA) where: Base-Base interactions energy: -239.390 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.559 local terms energy: -123.082794 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -372.369335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.369335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.266848 (E_RNA) where: Base-Base interactions energy: -257.424 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.100 local terms energy: -116.743206 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -346.800316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.800316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.008880 (E_RNA) where: Base-Base interactions energy: -233.855 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.568 local terms energy: -112.585814 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -472.811250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.811250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.941561 (E_RNA) where: Base-Base interactions energy: -333.412 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.223 local terms energy: -139.306947 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -34.759 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: 464 Temperature: 0.950000 Total energy: -470.302994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.302994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.326545 (E_RNA) where: Base-Base interactions energy: -327.135 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.578 local terms energy: -142.613561 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -477.212517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.212517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.225379 (E_RNA) where: Base-Base interactions energy: -337.979 where: short stacking energy: -141.393 Base-Backbone interact. energy: -0.039 local terms energy: -139.207054 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -448.497608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.497608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.556402 (E_RNA) where: Base-Base interactions energy: -311.539 where: short stacking energy: -145.056 Base-Backbone interact. energy: -0.998 local terms energy: -138.019455 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -41.809 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: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -428.607329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.607329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.091885 (E_RNA) where: Base-Base interactions energy: -290.863 where: short stacking energy: -134.371 Base-Backbone interact. energy: 0.280 local terms energy: -138.509110 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -391.478570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.478570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.060931 (E_RNA) where: Base-Base interactions energy: -255.902 where: short stacking energy: -126.308 Base-Backbone interact. energy: -0.014 local terms energy: -136.145010 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -34.217 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: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -415.048037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.048037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.140041 (E_RNA) where: Base-Base interactions energy: -296.983 where: short stacking energy: -129.120 Base-Backbone interact. energy: -0.432 local terms energy: -117.725203 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -35.857 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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -364.051288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.051288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.493300 (E_RNA) where: Base-Base interactions energy: -243.832 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.143 local terms energy: -120.518374 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -35.300 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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -317.939571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.939571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.397909 (E_RNA) where: Base-Base interactions energy: -217.016 where: short stacking energy: -105.556 Base-Backbone interact. energy: -1.437 local terms energy: -99.944634 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -25.038 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: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -363.197117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.197117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.505225 (E_RNA) where: Base-Base interactions energy: -243.318 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.515 local terms energy: -119.672002 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -478.985524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.985524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.025901 (E_RNA) where: Base-Base interactions energy: -330.304 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.212 local terms energy: -148.509036 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -37.766 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: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -472.765981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.765981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.112033 (E_RNA) where: Base-Base interactions energy: -325.117 where: short stacking energy: -126.170 Base-Backbone interact. energy: -0.527 local terms energy: -148.468031 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -36.864 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: 465 Temperature: 1.000000 Total energy: -471.365050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.365050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.495056 (E_RNA) where: Base-Base interactions energy: -332.914 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.943 local terms energy: -137.638845 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -444.546333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.546333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.785042 (E_RNA) where: Base-Base interactions energy: -308.345 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.072 local terms energy: -136.367279 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -432.360657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.360657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.518466 (E_RNA) where: Base-Base interactions energy: -291.762 where: short stacking energy: -138.611 Base-Backbone interact. energy: -0.623 local terms energy: -140.133443 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -433.519077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.519077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.682189 (E_RNA) where: Base-Base interactions energy: -310.287 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.861 local terms energy: -122.534264 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -35.500 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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -397.813611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.813611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.430353 (E_RNA) where: Base-Base interactions energy: -264.510 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.012 local terms energy: -134.908187 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -376.709280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.709280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.725769 (E_RNA) where: Base-Base interactions energy: -251.787 where: short stacking energy: -110.297 Base-Backbone interact. energy: 0.378 local terms energy: -125.316456 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -345.503005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.503005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.463779 (E_RNA) where: Base-Base interactions energy: -243.176 where: short stacking energy: -108.720 Base-Backbone interact. energy: 1.931 local terms energy: -107.218584 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 2.961 (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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -354.226183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.226183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.553463 (E_RNA) where: Base-Base interactions energy: -242.404 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.469 local terms energy: -111.680340 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -28.251 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: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -478.486413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.486413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.699022 (E_RNA) where: Base-Base interactions energy: -330.740 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.446 local terms energy: -147.513075 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -465.705946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.705946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.781122 (E_RNA) where: Base-Base interactions energy: -315.170 where: short stacking energy: -137.188 Base-Backbone interact. energy: -0.718 local terms energy: -149.893786 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -38.553 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -459.456971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.456971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.820079 (E_RNA) where: Base-Base interactions energy: -320.884 where: short stacking energy: -141.687 Base-Backbone interact. energy: -0.490 local terms energy: -138.446339 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -459.351973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.351973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.793799 (E_RNA) where: Base-Base interactions energy: -315.322 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.063 local terms energy: -146.408319 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -423.254975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.254975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.345440 (E_RNA) where: Base-Base interactions energy: -296.639 where: short stacking energy: -134.810 Base-Backbone interact. energy: -0.016 local terms energy: -126.691110 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -39.492 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: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -417.522392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.522392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.749146 (E_RNA) where: Base-Base interactions energy: -281.589 where: short stacking energy: -133.499 Base-Backbone interact. energy: -0.005 local terms energy: -136.155529 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -410.608405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.608405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.680293 (E_RNA) where: Base-Base interactions energy: -284.570 where: short stacking energy: -128.422 Base-Backbone interact. energy: -0.462 local terms energy: -125.648074 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -367.372217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.372217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.951555 (E_RNA) where: Base-Base interactions energy: -236.518 where: short stacking energy: -110.178 Base-Backbone interact. energy: -0.203 local terms energy: -131.231350 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -34.860 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: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -378.824526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.824526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.767238 (E_RNA) where: Base-Base interactions energy: -250.817 where: short stacking energy: -108.687 Base-Backbone interact. energy: 0.006 local terms energy: -128.956093 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -352.604063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.604063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.766022 (E_RNA) where: Base-Base interactions energy: -237.168 where: short stacking energy: -110.712 Base-Backbone interact. energy: -0.372 local terms energy: -115.226359 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -29.339 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: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -481.959099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.959099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.142492 (E_RNA) where: Base-Base interactions energy: -341.247 where: short stacking energy: -142.939 Base-Backbone interact. energy: -1.240 local terms energy: -139.655748 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -36.976 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: 467 Temperature: 0.950000 Total energy: -467.881044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.881044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.148595 (E_RNA) where: Base-Base interactions energy: -328.442 where: short stacking energy: -144.290 Base-Backbone interact. energy: -0.119 local terms energy: -139.586725 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -442.967253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.967253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.113707 (E_RNA) where: Base-Base interactions energy: -303.221 where: short stacking energy: -141.019 Base-Backbone interact. energy: -0.916 local terms energy: -138.976980 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -41.859 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -443.709898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.709898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.309211 (E_RNA) where: Base-Base interactions energy: -299.441 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.682 local terms energy: -146.186423 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -441.251654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.251654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.371796 (E_RNA) where: Base-Base interactions energy: -295.379 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.022 local terms energy: -145.970792 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -42.719 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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -435.949145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.949145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.239222 (E_RNA) where: Base-Base interactions energy: -294.976 where: short stacking energy: -135.538 Base-Backbone interact. energy: -0.269 local terms energy: -140.994055 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -412.374020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.374020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.425224 (E_RNA) where: Base-Base interactions energy: -289.320 where: short stacking energy: -117.307 Base-Backbone interact. energy: -0.318 local terms energy: -122.787409 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -367.965311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.965311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.078245 (E_RNA) where: Base-Base interactions energy: -244.696 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.444 local terms energy: -122.938075 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -35.664 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: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -350.545881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.545881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.206127 (E_RNA) where: Base-Base interactions energy: -244.630 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.182 local terms energy: -106.393931 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -338.997012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.997012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.030183 (E_RNA) where: Base-Base interactions energy: -223.165 where: short stacking energy: -103.409 Base-Backbone interact. energy: -1.058 local terms energy: -115.807723 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -480.034754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.034754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.234960 (E_RNA) where: Base-Base interactions energy: -327.089 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.188 local terms energy: -152.958569 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -39.873 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: 468 Temperature: 0.950000 Total energy: -470.686174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.686174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.898226 (E_RNA) where: Base-Base interactions energy: -329.956 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.263 local terms energy: -140.679441 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -39.861 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: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -460.066265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.066265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.471688 (E_RNA) where: Base-Base interactions energy: -313.768 where: short stacking energy: -136.296 Base-Backbone interact. energy: -0.078 local terms energy: -147.625127 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -45.344 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -445.002770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.002770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.308507 (E_RNA) where: Base-Base interactions energy: -304.842 where: short stacking energy: -143.952 Base-Backbone interact. energy: -1.099 local terms energy: -140.367537 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -425.185269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.185269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.219089 (E_RNA) where: Base-Base interactions energy: -295.261 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.003 local terms energy: -129.955103 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.438 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -429.058545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.058545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.587269 (E_RNA) where: Base-Base interactions energy: -294.753 where: short stacking energy: -131.449 Base-Backbone interact. energy: -0.334 local terms energy: -134.500287 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -43.819 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -414.370028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.370028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.674080 (E_RNA) where: Base-Base interactions energy: -284.002 where: short stacking energy: -114.806 Base-Backbone interact. energy: -0.096 local terms energy: -130.576379 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -33.815 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: 468 Temperature: 1.250000 Total energy: -407.240113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.240113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.786353 (E_RNA) where: Base-Base interactions energy: -293.283 where: short stacking energy: -124.288 Base-Backbone interact. energy: -0.218 local terms energy: -114.284942 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -374.028855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.028855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.680721 (E_RNA) where: Base-Base interactions energy: -262.320 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.242 local terms energy: -112.119447 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -30.991 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: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -335.732011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.732011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.686734 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -108.010 Base-Backbone interact. energy: -0.645 local terms energy: -103.052140 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -476.232613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.232613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.460935 (E_RNA) where: Base-Base interactions energy: -329.658 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.770 local terms energy: -146.032094 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -37.598 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -469.271044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.271044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.197508 (E_RNA) where: Base-Base interactions energy: -318.206 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.531 local terms energy: -152.460394 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -460.754161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.754161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.854236 (E_RNA) where: Base-Base interactions energy: -323.318 where: short stacking energy: -142.415 Base-Backbone interact. energy: -0.101 local terms energy: -137.435567 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -445.517852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.517852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.203605 (E_RNA) where: Base-Base interactions energy: -311.284 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.043 local terms energy: -135.877198 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -431.669188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.669188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.691283 (E_RNA) where: Base-Base interactions energy: -293.064 where: short stacking energy: -139.302 Base-Backbone interact. energy: -0.593 local terms energy: -138.034220 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -441.039335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.039335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.529683 (E_RNA) where: Base-Base interactions energy: -290.190 where: short stacking energy: -141.075 Base-Backbone interact. energy: 3.829 local terms energy: -155.168572 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -424.043012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.043012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.637562 (E_RNA) where: Base-Base interactions energy: -289.533 where: short stacking energy: -129.265 Base-Backbone interact. energy: -0.042 local terms energy: -137.062402 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -373.913327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.913327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.076500 (E_RNA) where: Base-Base interactions energy: -249.481 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.443 local terms energy: -125.152487 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -361.550580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.550580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.820635 (E_RNA) where: Base-Base interactions energy: -252.399 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.286 local terms energy: -111.135665 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -34.600 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: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -355.938581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.938581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.429166 (E_RNA) where: Base-Base interactions energy: -245.096 where: short stacking energy: -114.629 Base-Backbone interact. energy: 0.361 local terms energy: -113.694211 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -482.168482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.168482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.274867 (E_RNA) where: Base-Base interactions energy: -342.740 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.651 local terms energy: -138.883381 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -462.750773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.750773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.874503 (E_RNA) where: Base-Base interactions energy: -320.970 where: short stacking energy: -139.541 Base-Backbone interact. energy: -0.868 local terms energy: -141.037265 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -450.250061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.250061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.719418 (E_RNA) where: Base-Base interactions energy: -310.219 where: short stacking energy: -139.451 Base-Backbone interact. energy: -0.049 local terms energy: -140.451192 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.275 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: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -444.417015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.417015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.735164 (E_RNA) where: Base-Base interactions energy: -310.936 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.001 local terms energy: -135.797612 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -42.326 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -442.248372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.248372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.509196 (E_RNA) where: Base-Base interactions energy: -302.801 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.008 local terms energy: -139.700217 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -427.641292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.641292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.096543 (E_RNA) where: Base-Base interactions energy: -292.475 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.327 local terms energy: -137.294525 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -400.400273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.400273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.272191 (E_RNA) where: Base-Base interactions energy: -260.988 where: short stacking energy: -116.404 Base-Backbone interact. energy: -1.145 local terms energy: -139.139023 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -377.732188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.732188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.310373 (E_RNA) where: Base-Base interactions energy: -263.151 where: short stacking energy: -110.952 Base-Backbone interact. energy: -0.241 local terms energy: -114.918125 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -29.379 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: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -370.442496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.442496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.853795 (E_RNA) where: Base-Base interactions energy: -250.919 where: short stacking energy: -104.209 Base-Backbone interact. energy: -0.810 local terms energy: -121.124768 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -350.469694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.469694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.165236 (E_RNA) where: Base-Base interactions energy: -234.999 where: short stacking energy: -104.698 Base-Backbone interact. energy: -0.090 local terms energy: -116.076246 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -32.065 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: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -475.707522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.707522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.852868 (E_RNA) where: Base-Base interactions energy: -335.095 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.965 local terms energy: -139.792664 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -465.859248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.859248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.928096 (E_RNA) where: Base-Base interactions energy: -329.217 where: short stacking energy: -134.930 Base-Backbone interact. energy: 1.036 local terms energy: -137.746518 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -450.394126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.394126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.443606 (E_RNA) where: Base-Base interactions energy: -301.412 where: short stacking energy: -149.890 Base-Backbone interact. energy: 0.133 local terms energy: -149.164941 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -456.300668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.300668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.466514 (E_RNA) where: Base-Base interactions energy: -317.710 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.028 local terms energy: -138.729156 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -47.758 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: 471 Temperature: 1.100000 Total energy: -432.795495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.795495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.946197 (E_RNA) where: Base-Base interactions energy: -287.536 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.063 local terms energy: -145.347275 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -43.406 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -399.283499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.283499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.774189 (E_RNA) where: Base-Base interactions energy: -271.809 where: short stacking energy: -122.280 Base-Backbone interact. energy: -0.207 local terms energy: -129.758074 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -412.658009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.658009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.727968 (E_RNA) where: Base-Base interactions energy: -280.776 where: short stacking energy: -137.791 Base-Backbone interact. energy: -0.415 local terms energy: -132.537142 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -46.802 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: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -354.074367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.074367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.634928 (E_RNA) where: Base-Base interactions energy: -235.253 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.330 local terms energy: -119.051403 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -30.625 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: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -389.951941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.951941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.042524 (E_RNA) where: Base-Base interactions energy: -272.964 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.531 local terms energy: -116.547024 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -327.736274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.736274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.354972 (E_RNA) where: Base-Base interactions energy: -210.856 where: short stacking energy: -106.660 Base-Backbone interact. energy: -1.650 local terms energy: -115.848811 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -487.200403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.200403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.402764 (E_RNA) where: Base-Base interactions energy: -341.405 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.126 local terms energy: -145.871664 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -37.854 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -478.013776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.013776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.194548 (E_RNA) where: Base-Base interactions energy: -331.423 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.001 local terms energy: -146.770421 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -44.012 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -450.161284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.161284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.695978 (E_RNA) where: Base-Base interactions energy: -300.139 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.867 local terms energy: -149.690312 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -441.432366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.432366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.616263 (E_RNA) where: Base-Base interactions energy: -301.859 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.002 local terms energy: -139.755760 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -42.171 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: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -435.041802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.041802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.224838 (E_RNA) where: Base-Base interactions energy: -292.869 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.364 local terms energy: -141.992345 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -39.690 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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -397.053056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.053056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.969631 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -124.073 Base-Backbone interact. energy: -0.013 local terms energy: -130.327540 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -34.924 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: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -367.725759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.725759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.126721 (E_RNA) where: Base-Base interactions energy: -245.103 where: short stacking energy: -105.359 Base-Backbone interact. energy: 0.224 local terms energy: -123.247644 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -28.975 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: 472 Temperature: 1.250000 Total energy: -357.988333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.988333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.601388 (E_RNA) where: Base-Base interactions energy: -245.876 where: short stacking energy: -108.076 Base-Backbone interact. energy: 1.995 local terms energy: -115.720960 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -361.611503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.611503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.814203 (E_RNA) where: Base-Base interactions energy: -243.154 where: short stacking energy: -116.251 Base-Backbone interact. energy: -0.096 local terms energy: -118.563932 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -29.286 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: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -351.459824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.459824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.780516 (E_RNA) where: Base-Base interactions energy: -242.256 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.154 local terms energy: -109.370950 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -29.833 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: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -478.466117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.466117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.540775 (E_RNA) where: Base-Base interactions energy: -333.841 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.614 local terms energy: -144.085682 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -452.346592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.346592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.529978 (E_RNA) where: Base-Base interactions energy: -298.538 where: short stacking energy: -142.842 Base-Backbone interact. energy: -0.218 local terms energy: -153.773753 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -477.979513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.979513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.090177 (E_RNA) where: Base-Base interactions energy: -334.637 where: short stacking energy: -140.712 Base-Backbone interact. energy: -0.808 local terms energy: -142.645586 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -41.067 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: 473 Temperature: 1.050000 Total energy: -429.405068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.405068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.973997 (E_RNA) where: Base-Base interactions energy: -282.551 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.201 local terms energy: -147.222464 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -428.060047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.060047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.146099 (E_RNA) where: Base-Base interactions energy: -292.230 where: short stacking energy: -134.471 Base-Backbone interact. energy: -0.203 local terms energy: -135.713081 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -379.997047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.997047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.613026 (E_RNA) where: Base-Base interactions energy: -260.501 where: short stacking energy: -124.358 Base-Backbone interact. energy: -1.230 local terms energy: -118.881464 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -29.601 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: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -414.292516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.292516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.755713 (E_RNA) where: Base-Base interactions energy: -277.277 where: short stacking energy: -131.733 Base-Backbone interact. energy: 0.162 local terms energy: -137.640263 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -377.446266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.446266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.671318 (E_RNA) where: Base-Base interactions energy: -256.369 where: short stacking energy: -120.388 Base-Backbone interact. energy: 0.944 local terms energy: -122.246158 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -371.695595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.695595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.314024 (E_RNA) where: Base-Base interactions energy: -238.947 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.515 local terms energy: -132.852350 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -356.117747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.117747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.557022 (E_RNA) where: Base-Base interactions energy: -237.861 where: short stacking energy: -108.835 Base-Backbone interact. energy: 1.086 local terms energy: -119.782697 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -31.839 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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -477.850766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.850766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.121777 (E_RNA) where: Base-Base interactions energy: -328.799 where: short stacking energy: -138.793 Base-Backbone interact. energy: -0.566 local terms energy: -148.756861 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -40.447 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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -457.465256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.465256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.667869 (E_RNA) where: Base-Base interactions energy: -307.724 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.290 local terms energy: -151.653465 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -467.033663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.033663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.361546 (E_RNA) where: Base-Base interactions energy: -318.631 where: short stacking energy: -133.140 Base-Backbone interact. energy: -0.250 local terms energy: -148.481099 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -40.835 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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -446.353615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.353615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.672160 (E_RNA) where: Base-Base interactions energy: -309.468 where: short stacking energy: -140.100 Base-Backbone interact. energy: -0.645 local terms energy: -138.559514 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -437.257887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.257887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.039619 (E_RNA) where: Base-Base interactions energy: -290.346 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.002 local terms energy: -148.691129 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -45.561 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: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -393.455769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.455769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.818375 (E_RNA) where: Base-Base interactions energy: -269.169 where: short stacking energy: -120.948 Base-Backbone interact. energy: -0.506 local terms energy: -124.143246 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -361.932226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.932226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.897771 (E_RNA) where: Base-Base interactions energy: -245.844 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.177 local terms energy: -116.876600 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -375.333025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.333025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.499370 (E_RNA) where: Base-Base interactions energy: -256.830 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.270 local terms energy: -118.399840 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -360.355257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.355257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.817333 (E_RNA) where: Base-Base interactions energy: -245.317 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.323 local terms energy: -115.177586 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -29.158 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: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -344.150622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.150622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.494656 (E_RNA) where: Base-Base interactions energy: -227.666 where: short stacking energy: -97.495 Base-Backbone interact. energy: -0.022 local terms energy: -117.806807 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 1.344 (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: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -469.098747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.098747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.252189 (E_RNA) where: Base-Base interactions energy: -330.974 where: short stacking energy: -131.626 Base-Backbone interact. energy: -0.359 local terms energy: -137.919957 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -472.899736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.899736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.135057 (E_RNA) where: Base-Base interactions energy: -332.763 where: short stacking energy: -135.322 Base-Backbone interact. energy: -0.268 local terms energy: -140.104628 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -40.886 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: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -450.177340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.177340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.324294 (E_RNA) where: Base-Base interactions energy: -311.917 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.028 local terms energy: -138.379604 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -43.769 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: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -447.077740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.077740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.539270 (E_RNA) where: Base-Base interactions energy: -299.652 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.041 local terms energy: -147.845801 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -434.088056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.088056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.133091 (E_RNA) where: Base-Base interactions energy: -294.008 where: short stacking energy: -144.219 Base-Backbone interact. energy: -0.112 local terms energy: -142.012987 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -411.906043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.906043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.444287 (E_RNA) where: Base-Base interactions energy: -264.618 where: short stacking energy: -134.748 Base-Backbone interact. energy: -0.145 local terms energy: -147.681357 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -42.589 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: 475 Temperature: 1.200000 Total energy: -384.653130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.653130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.865820 (E_RNA) where: Base-Base interactions energy: -266.693 where: short stacking energy: -123.939 Base-Backbone interact. energy: -0.116 local terms energy: -118.056751 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -33.214 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -407.002412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.002412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.114663 (E_RNA) where: Base-Base interactions energy: -276.942 where: short stacking energy: -118.103 Base-Backbone interact. energy: -1.346 local terms energy: -128.826409 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -351.001339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.001339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.203592 (E_RNA) where: Base-Base interactions energy: -229.732 where: short stacking energy: -102.319 Base-Backbone interact. energy: 0.588 local terms energy: -122.060057 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -371.758110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.758110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.753812 (E_RNA) where: Base-Base interactions energy: -248.947 where: short stacking energy: -117.322 Base-Backbone interact. energy: -1.232 local terms energy: -122.574821 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -33.989 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: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -484.809754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.809754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.854812 (E_RNA) where: Base-Base interactions energy: -341.362 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.775 local terms energy: -142.718387 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -36.105 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: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -465.182554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.182554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.479440 (E_RNA) where: Base-Base interactions energy: -325.076 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.792 local terms energy: -139.610758 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -39.112 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: 476 Temperature: 1.000000 Total energy: -451.100900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.100900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.507074 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.808 local terms energy: -136.640161 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -450.613015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.613015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.792950 (E_RNA) where: Base-Base interactions energy: -311.053 where: short stacking energy: -140.044 Base-Backbone interact. energy: -0.294 local terms energy: -139.445249 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -41.641 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -442.152264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.152264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.338474 (E_RNA) where: Base-Base interactions energy: -303.261 where: short stacking energy: -136.999 Base-Backbone interact. energy: -0.077 local terms energy: -141.000817 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -416.321553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.321553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.513652 (E_RNA) where: Base-Base interactions energy: -291.068 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.096 local terms energy: -125.350456 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -43.554 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: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -410.135169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.135169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.253299 (E_RNA) where: Base-Base interactions energy: -275.059 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.470 local terms energy: -134.724136 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -368.855246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.855246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.074962 (E_RNA) where: Base-Base interactions energy: -252.796 where: short stacking energy: -113.320 Base-Backbone interact. energy: 0.904 local terms energy: -119.183199 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -349.079162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.079162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.328461 (E_RNA) where: Base-Base interactions energy: -225.339 where: short stacking energy: -108.561 Base-Backbone interact. energy: -1.312 local terms energy: -124.678339 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -34.626 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: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -340.020537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.020537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.151516 (E_RNA) where: Base-Base interactions energy: -230.792 where: short stacking energy: -111.573 Base-Backbone interact. energy: -0.470 local terms energy: -108.888854 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -476.423580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.423580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.796836 (E_RNA) where: Base-Base interactions energy: -338.606 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.469 local terms energy: -137.721117 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -37.678 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: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -468.767410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.767410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.838624 (E_RNA) where: Base-Base interactions energy: -322.285 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.378 local terms energy: -146.175304 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -460.635846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.635846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.110792 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -133.456 Base-Backbone interact. energy: 0.062 local terms energy: -140.695811 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -460.346367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.346367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.357960 (E_RNA) where: Base-Base interactions energy: -321.111 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.301 local terms energy: -138.945466 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -45.555 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -431.125473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.125473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.657288 (E_RNA) where: Base-Base interactions energy: -300.121 where: short stacking energy: -133.462 Base-Backbone interact. energy: -0.007 local terms energy: -134.528434 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -414.422991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.422991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.477081 (E_RNA) where: Base-Base interactions energy: -284.622 where: short stacking energy: -133.108 Base-Backbone interact. energy: -0.730 local terms energy: -129.125281 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -35.433 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: 477 Temperature: 1.200000 Total energy: -399.329362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.329362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.649893 (E_RNA) where: Base-Base interactions energy: -272.648 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.444 local terms energy: -126.558533 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -39.109 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: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -399.461574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.461574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.494871 (E_RNA) where: Base-Base interactions energy: -276.674 where: short stacking energy: -109.706 Base-Backbone interact. energy: 0.617 local terms energy: -124.438222 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -349.645460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.645460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.849045 (E_RNA) where: Base-Base interactions energy: -243.514 where: short stacking energy: -111.742 Base-Backbone interact. energy: -0.523 local terms energy: -105.811785 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -33.618 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -352.464863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.464863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.053306 (E_RNA) where: Base-Base interactions energy: -228.962 where: short stacking energy: -114.164 Base-Backbone interact. energy: -0.493 local terms energy: -123.597733 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -31.677 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: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -476.157908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.157908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.275546 (E_RNA) where: Base-Base interactions energy: -329.013 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.291 local terms energy: -146.972360 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -469.846995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.846995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.997538 (E_RNA) where: Base-Base interactions energy: -329.766 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.075 local terms energy: -140.156146 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -40.727 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -451.778839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.778839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.883476 (E_RNA) where: Base-Base interactions energy: -317.696 where: short stacking energy: -128.215 Base-Backbone interact. energy: -0.246 local terms energy: -134.941810 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -41.193 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -454.510750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.510750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.821248 (E_RNA) where: Base-Base interactions energy: -304.352 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.034 local terms energy: -151.435893 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -425.858997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.858997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.266754 (E_RNA) where: Base-Base interactions energy: -296.184 where: short stacking energy: -131.554 Base-Backbone interact. energy: -0.213 local terms energy: -132.868804 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -412.886752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.886752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.002328 (E_RNA) where: Base-Base interactions energy: -296.969 where: short stacking energy: -132.488 Base-Backbone interact. energy: -1.240 local terms energy: -116.792731 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -415.193145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.193145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.999572 (E_RNA) where: Base-Base interactions energy: -293.558 where: short stacking energy: -131.807 Base-Backbone interact. energy: -0.604 local terms energy: -121.837357 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -40.842 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: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -388.367180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.367180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.589469 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.390 local terms energy: -125.658753 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -364.220758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.220758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.339664 (E_RNA) where: Base-Base interactions energy: -239.920 where: short stacking energy: -111.838 Base-Backbone interact. energy: -0.542 local terms energy: -125.877802 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -36.417 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -351.459846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.459846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.871079 (E_RNA) where: Base-Base interactions energy: -255.990 where: short stacking energy: -95.619 Base-Backbone interact. energy: 1.416 local terms energy: -98.296856 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -477.497331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.497331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.525801 (E_RNA) where: Base-Base interactions energy: -333.217 where: short stacking energy: -143.304 Base-Backbone interact. energy: -0.812 local terms energy: -143.496863 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -468.876852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.876852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.986775 (E_RNA) where: Base-Base interactions energy: -325.580 where: short stacking energy: -140.279 Base-Backbone interact. energy: -0.008 local terms energy: -143.398583 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -451.131692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.131692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.040508 (E_RNA) where: Base-Base interactions energy: -318.547 where: short stacking energy: -131.108 Base-Backbone interact. energy: -0.230 local terms energy: -134.262866 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -459.256288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.256288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.759494 (E_RNA) where: Base-Base interactions energy: -316.991 where: short stacking energy: -143.030 Base-Backbone interact. energy: 0.419 local terms energy: -145.186905 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -438.292444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.292444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.376765 (E_RNA) where: Base-Base interactions energy: -296.255 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.315 local terms energy: -142.806420 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -45.020 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -414.802539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.802539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.871302 (E_RNA) where: Base-Base interactions energy: -289.024 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.662 local terms energy: -125.185519 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -407.943875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.943875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.892748 (E_RNA) where: Base-Base interactions energy: -290.723 where: short stacking energy: -124.522 Base-Backbone interact. energy: -0.738 local terms energy: -118.431633 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -35.719 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: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -386.025037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.025037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.209892 (E_RNA) where: Base-Base interactions energy: -268.287 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.116 local terms energy: -119.806647 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 2.185 (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: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -379.224116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.224116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.593746 (E_RNA) where: Base-Base interactions energy: -266.046 where: short stacking energy: -116.366 Base-Backbone interact. energy: -0.831 local terms energy: -112.717282 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -34.089 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: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -358.016256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.016256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.816679 (E_RNA) where: Base-Base interactions energy: -236.524 where: short stacking energy: -115.318 Base-Backbone interact. energy: 3.413 local terms energy: -125.706087 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -32.966 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: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -477.656699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.656699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.731230 (E_RNA) where: Base-Base interactions energy: -338.089 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.159 local terms energy: -139.482503 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -466.917919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.917919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.957068 (E_RNA) where: Base-Base interactions energy: -328.057 where: short stacking energy: -139.445 Base-Backbone interact. energy: -0.053 local terms energy: -138.847287 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -41.842 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: 480 Temperature: 1.000000 Total energy: -466.109719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.109719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.126281 (E_RNA) where: Base-Base interactions energy: -327.973 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.043 local terms energy: -139.110695 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -45.271 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: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -445.610993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.610993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.648792 (E_RNA) where: Base-Base interactions energy: -305.313 where: short stacking energy: -145.366 Base-Backbone interact. energy: -1.337 local terms energy: -138.998868 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -429.388153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.388153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.814739 (E_RNA) where: Base-Base interactions energy: -286.752 where: short stacking energy: -117.581 Base-Backbone interact. energy: -0.496 local terms energy: -143.566669 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -427.382147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.382147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.692278 (E_RNA) where: Base-Base interactions energy: -280.592 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.430 local terms energy: -146.669967 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -41.238 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -422.875282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.875282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.140723 (E_RNA) where: Base-Base interactions energy: -291.230 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.045 local terms energy: -131.865855 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -375.813103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.813103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.688732 (E_RNA) where: Base-Base interactions energy: -248.847 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.322 local terms energy: -129.519228 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -354.101742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.101742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.221302 (E_RNA) where: Base-Base interactions energy: -236.717 where: short stacking energy: -106.969 Base-Backbone interact. energy: -0.792 local terms energy: -117.713205 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -35.464 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: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -342.698878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.698878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737363 (E_RNA) where: Base-Base interactions energy: -233.863 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.452 local terms energy: -108.423123 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -479.729551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.729551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.864949 (E_RNA) where: Base-Base interactions energy: -326.527 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.047 local terms energy: -153.290466 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -42.140 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -462.266060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.266060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.519471 (E_RNA) where: Base-Base interactions energy: -317.817 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.610 local terms energy: -144.092444 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -472.609750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.609750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.790363 (E_RNA) where: Base-Base interactions energy: -323.084 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.377 local terms energy: -149.328739 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -438.142622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.142622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.388924 (E_RNA) where: Base-Base interactions energy: -309.761 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.001 local terms energy: -129.627295 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -43.488 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -434.697198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.697198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.989596 (E_RNA) where: Base-Base interactions energy: -293.588 where: short stacking energy: -132.843 Base-Backbone interact. energy: 1.111 local terms energy: -142.512607 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -427.100547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.100547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.825107 (E_RNA) where: Base-Base interactions energy: -297.993 where: short stacking energy: -139.572 Base-Backbone interact. energy: -1.512 local terms energy: -128.319854 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -42.238 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -407.992817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.992817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.262235 (E_RNA) where: Base-Base interactions energy: -272.464 where: short stacking energy: -128.382 Base-Backbone interact. energy: -0.245 local terms energy: -136.553846 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -43.659 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: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -379.073280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.073280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.479516 (E_RNA) where: Base-Base interactions energy: -267.759 where: short stacking energy: -121.208 Base-Backbone interact. energy: -0.555 local terms energy: -111.165074 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -28.213 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: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -367.906794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.906794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.397001 (E_RNA) where: Base-Base interactions energy: -245.717 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.364 local terms energy: -122.315768 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -373.738008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.738008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.021011 (E_RNA) where: Base-Base interactions energy: -261.438 where: short stacking energy: -113.472 Base-Backbone interact. energy: 1.450 local terms energy: -114.032610 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -29.545 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: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -480.413744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.413744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.915320 (E_RNA) where: Base-Base interactions energy: -336.549 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.659 local terms energy: -143.707205 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -44.367 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: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -453.030897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.030897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.031113 (E_RNA) where: Base-Base interactions energy: -300.010 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.185 local terms energy: -153.836930 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -43.384 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: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -444.426641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.426641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.483836 (E_RNA) where: Base-Base interactions energy: -295.833 where: short stacking energy: -132.443 Base-Backbone interact. energy: -0.903 local terms energy: -147.747986 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -456.960838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.960838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.094421 (E_RNA) where: Base-Base interactions energy: -310.816 where: short stacking energy: -133.679 Base-Backbone interact. energy: -0.078 local terms energy: -146.200867 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -40.798 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: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -431.719744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.719744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.038225 (E_RNA) where: Base-Base interactions energy: -287.971 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.132 local terms energy: -143.935098 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -428.467792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.467792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.928318 (E_RNA) where: Base-Base interactions energy: -298.796 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.429 local terms energy: -130.703107 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -394.645838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.645838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.065199 (E_RNA) where: Base-Base interactions energy: -280.332 where: short stacking energy: -113.410 Base-Backbone interact. energy: 0.378 local terms energy: -117.111737 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -354.753240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.753240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.506067 (E_RNA) where: Base-Base interactions energy: -231.615 where: short stacking energy: -121.538 Base-Backbone interact. energy: -0.073 local terms energy: -123.818407 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -35.933 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: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -384.128362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.128362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.113383 (E_RNA) where: Base-Base interactions energy: -269.702 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.124 local terms energy: -115.287874 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -357.213671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.213671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.801539 (E_RNA) where: Base-Base interactions energy: -249.988 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.116 local terms energy: -107.697224 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -30.824 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: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -482.708374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.708374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.812581 (E_RNA) where: Base-Base interactions energy: -336.843 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.513 local terms energy: -145.456153 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -42.752 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: 483 Temperature: 0.950000 Total energy: -461.247320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.247320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.222818 (E_RNA) where: Base-Base interactions energy: -308.722 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.140 local terms energy: -153.361071 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -46.306 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: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -456.031208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.031208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.214355 (E_RNA) where: Base-Base interactions energy: -296.377 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.211 local terms energy: -159.625964 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -449.884849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.884849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.100280 (E_RNA) where: Base-Base interactions energy: -306.318 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.124 local terms energy: -143.658347 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -47.551 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: 483 Temperature: 1.100000 Total energy: -455.215696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.215696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.276509 (E_RNA) where: Base-Base interactions energy: -315.309 where: short stacking energy: -124.870 Base-Backbone interact. energy: -0.300 local terms energy: -139.667834 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -430.976807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.976807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.379090 (E_RNA) where: Base-Base interactions energy: -301.218 where: short stacking energy: -128.990 Base-Backbone interact. energy: -0.129 local terms energy: -130.031629 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -416.033817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.033817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.168334 (E_RNA) where: Base-Base interactions energy: -289.105 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.005 local terms energy: -127.058914 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -36.101 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: 483 Temperature: 1.250000 Total energy: -403.668161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.668161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.737140 (E_RNA) where: Base-Base interactions energy: -277.518 where: short stacking energy: -128.127 Base-Backbone interact. energy: 0.679 local terms energy: -126.899121 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -370.488186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.488186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.214409 (E_RNA) where: Base-Base interactions energy: -248.595 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.618 local terms energy: -122.001982 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -33.308 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: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -357.805534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.805534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.190149 (E_RNA) where: Base-Base interactions energy: -236.652 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.005 local terms energy: -121.533096 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -36.242 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: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -465.833861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.833861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.093486 (E_RNA) where: Base-Base interactions energy: -317.846 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.544 local terms energy: -148.703543 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -41.804 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: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -459.713516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.713516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.123257 (E_RNA) where: Base-Base interactions energy: -300.311 where: short stacking energy: -144.141 Base-Backbone interact. energy: -0.001 local terms energy: -159.810896 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -45.788 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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -455.969998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.969998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.710377 (E_RNA) where: Base-Base interactions energy: -300.303 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.036 local terms energy: -156.371404 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -44.228 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -452.626247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.626247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.965620 (E_RNA) where: Base-Base interactions energy: -315.146 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.284 local terms energy: -137.535029 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -439.079800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.079800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.362251 (E_RNA) where: Base-Base interactions energy: -309.703 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.139 local terms energy: -129.520964 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -38.688 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: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -437.399939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.399939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.514741 (E_RNA) where: Base-Base interactions energy: -296.326 where: short stacking energy: -126.223 Base-Backbone interact. energy: -0.504 local terms energy: -140.684536 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -405.922769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.922769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.268731 (E_RNA) where: Base-Base interactions energy: -276.358 where: short stacking energy: -115.887 Base-Backbone interact. energy: -0.222 local terms energy: -129.688112 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -364.268107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.268107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.337003 (E_RNA) where: Base-Base interactions energy: -262.846 where: short stacking energy: -117.192 Base-Backbone interact. energy: 1.604 local terms energy: -103.094532 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -372.160237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.160237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.688561 (E_RNA) where: Base-Base interactions energy: -237.598 where: short stacking energy: -115.462 Base-Backbone interact. energy: -0.615 local terms energy: -134.476053 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -32.527 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: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -368.048197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.048197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.551675 (E_RNA) where: Base-Base interactions energy: -249.251 where: short stacking energy: -124.365 Base-Backbone interact. energy: -0.254 local terms energy: -119.046580 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -468.067485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.067485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.269554 (E_RNA) where: Base-Base interactions energy: -315.821 where: short stacking energy: -136.005 Base-Backbone interact. energy: 0.493 local terms energy: -152.941425 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -40.662 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: 485 Temperature: 0.950000 Total energy: -460.969533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.969533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.995519 (E_RNA) where: Base-Base interactions energy: -305.787 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.006 local terms energy: -157.202635 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -45.550 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: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -450.747101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.747101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.014768 (E_RNA) where: Base-Base interactions energy: -298.182 where: short stacking energy: -139.967 Base-Backbone interact. energy: -1.058 local terms energy: -151.774552 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -45.402 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: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -448.022330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.022330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.123868 (E_RNA) where: Base-Base interactions energy: -302.414 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.358 local terms energy: -145.352138 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -45.928 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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -442.369511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.369511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.832581 (E_RNA) where: Base-Base interactions energy: -306.530 where: short stacking energy: -134.146 Base-Backbone interact. energy: -0.125 local terms energy: -136.176982 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -40.019 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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -432.058856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.058856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.778631 (E_RNA) where: Base-Base interactions energy: -304.875 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.195 local terms energy: -127.708895 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -38.537 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -427.109396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.109396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.208045 (E_RNA) where: Base-Base interactions energy: -296.441 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.007 local terms energy: -130.759386 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -381.202359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.202359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.314029 (E_RNA) where: Base-Base interactions energy: -262.149 where: short stacking energy: -117.870 Base-Backbone interact. energy: -0.660 local terms energy: -118.505204 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -359.266105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.266105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.360315 (E_RNA) where: Base-Base interactions energy: -243.484 where: short stacking energy: -106.731 Base-Backbone interact. energy: 2.890 local terms energy: -120.766361 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -34.902 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: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -359.475359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.475359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.665659 (E_RNA) where: Base-Base interactions energy: -245.537 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.044 local terms energy: -114.084817 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -463.788760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.788760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.898764 (E_RNA) where: Base-Base interactions energy: -318.654 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.011 local terms energy: -146.233669 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -459.644492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.644492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.382637 (E_RNA) where: Base-Base interactions energy: -325.981 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.247 local terms energy: -135.154301 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -43.019 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: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -448.242118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.242118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.669970 (E_RNA) where: Base-Base interactions energy: -303.428 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.296 local terms energy: -144.945959 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -43.781 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: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -449.121838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.121838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.218960 (E_RNA) where: Base-Base interactions energy: -300.764 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.379 local terms energy: -148.075612 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -46.912 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: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -436.590255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.590255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.784172 (E_RNA) where: Base-Base interactions energy: -301.859 where: short stacking energy: -132.734 Base-Backbone interact. energy: -0.321 local terms energy: -134.603388 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -37.412 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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -420.026755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.026755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.582367 (E_RNA) where: Base-Base interactions energy: -295.178 where: short stacking energy: -123.893 Base-Backbone interact. energy: -0.709 local terms energy: -124.695411 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -33.564 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: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -429.350855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.350855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.695417 (E_RNA) where: Base-Base interactions energy: -287.260 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.287 local terms energy: -142.147947 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -381.563083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.563083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.583566 (E_RNA) where: Base-Base interactions energy: -277.914 where: short stacking energy: -120.509 Base-Backbone interact. energy: -1.696 local terms energy: -101.973465 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -373.438220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.438220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227028 (E_RNA) where: Base-Base interactions energy: -256.918 where: short stacking energy: -117.575 Base-Backbone interact. energy: -0.227 local terms energy: -117.082480 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -337.571052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.571052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.743445 (E_RNA) where: Base-Base interactions energy: -225.117 where: short stacking energy: -100.212 Base-Backbone interact. energy: -0.218 local terms energy: -112.407715 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -473.261418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.261418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.768573 (E_RNA) where: Base-Base interactions energy: -317.082 where: short stacking energy: -146.515 Base-Backbone interact. energy: -0.004 local terms energy: -157.682930 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -45.643 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: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -456.613847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.613847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.893963 (E_RNA) where: Base-Base interactions energy: -308.451 where: short stacking energy: -141.063 Base-Backbone interact. energy: 0.645 local terms energy: -149.088053 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -44.343 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: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -465.416392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.416392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.911940 (E_RNA) where: Base-Base interactions energy: -326.866 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.717 local terms energy: -140.328659 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -41.766 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: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -434.800012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.800012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.916869 (E_RNA) where: Base-Base interactions energy: -292.253 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.770 local terms energy: -141.893589 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -438.373632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.373632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.605189 (E_RNA) where: Base-Base interactions energy: -299.748 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.174 local terms energy: -138.683564 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -420.594348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.594348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.639777 (E_RNA) where: Base-Base interactions energy: -285.214 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.030 local terms energy: -136.396230 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -42.833 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -414.556040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.556040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.099872 (E_RNA) where: Base-Base interactions energy: -293.608 where: short stacking energy: -126.754 Base-Backbone interact. energy: -0.876 local terms energy: -121.615219 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -380.077304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.077304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.456610 (E_RNA) where: Base-Base interactions energy: -258.258 where: short stacking energy: -107.118 Base-Backbone interact. energy: -0.847 local terms energy: -121.351527 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -364.079928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.079928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.471161 (E_RNA) where: Base-Base interactions energy: -241.454 where: short stacking energy: -118.790 Base-Backbone interact. energy: -0.388 local terms energy: -122.628596 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -37.897 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: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -358.450122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.450122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.795582 (E_RNA) where: Base-Base interactions energy: -250.922 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.816 local terms energy: -107.057661 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -30.845 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -463.847758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.847758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.111584 (E_RNA) where: Base-Base interactions energy: -312.734 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.009 local terms energy: -151.367940 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -477.379134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.379134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.097237 (E_RNA) where: Base-Base interactions energy: -318.602 where: short stacking energy: -140.563 Base-Backbone interact. energy: -0.627 local terms energy: -158.868268 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -47.069 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: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -455.665262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.665262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.803305 (E_RNA) where: Base-Base interactions energy: -312.839 where: short stacking energy: -133.474 Base-Backbone interact. energy: -0.269 local terms energy: -143.695020 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -428.612736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.612736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.690017 (E_RNA) where: Base-Base interactions energy: -296.547 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.012 local terms energy: -133.130535 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -441.144537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.144537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.370706 (E_RNA) where: Base-Base interactions energy: -303.733 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.009 local terms energy: -137.629091 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -413.257509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.257509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.461467 (E_RNA) where: Base-Base interactions energy: -282.587 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.318 local terms energy: -133.555651 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -390.605309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.605309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.731471 (E_RNA) where: Base-Base interactions energy: -252.001 where: short stacking energy: -127.010 Base-Backbone interact. energy: -0.450 local terms energy: -138.280513 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -34.199 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: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -366.277778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.277778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.579020 (E_RNA) where: Base-Base interactions energy: -246.968 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.232 local terms energy: -119.379828 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -30.261 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: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -359.736314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.736314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.273372 (E_RNA) where: Base-Base interactions energy: -238.930 where: short stacking energy: -107.518 Base-Backbone interact. energy: 1.995 local terms energy: -123.338513 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -343.846501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.846501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.249510 (E_RNA) where: Base-Base interactions energy: -225.761 where: short stacking energy: -102.568 Base-Backbone interact. energy: -0.280 local terms energy: -118.209129 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -458.354947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.354947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.607920 (E_RNA) where: Base-Base interactions energy: -315.568 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.170 local terms energy: -142.870504 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -463.200839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.200839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.662502 (E_RNA) where: Base-Base interactions energy: -319.472 where: short stacking energy: -144.007 Base-Backbone interact. energy: 0.080 local terms energy: -145.269706 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -464.679540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.679540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.582345 (E_RNA) where: Base-Base interactions energy: -318.038 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.576 local terms energy: -146.968325 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -45.342 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: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -432.600693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.600693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.981997 (E_RNA) where: Base-Base interactions energy: -297.700 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.469 local terms energy: -134.813469 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -41.270 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: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -418.740240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.740240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.876056 (E_RNA) where: Base-Base interactions energy: -287.906 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.425 local terms energy: -132.544717 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -376.688904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.688904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.173571 (E_RNA) where: Base-Base interactions energy: -267.162 where: short stacking energy: -107.453 Base-Backbone interact. energy: -0.091 local terms energy: -109.920933 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -28.046 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: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -396.759435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.759435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.792447 (E_RNA) where: Base-Base interactions energy: -277.242 where: short stacking energy: -121.128 Base-Backbone interact. energy: 0.558 local terms energy: -122.108363 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -372.661654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.661654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.843383 (E_RNA) where: Base-Base interactions energy: -249.880 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.655 local terms energy: -122.308852 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -31.380 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: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -381.550938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.550938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.655992 (E_RNA) where: Base-Base interactions energy: -266.656 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.541 local terms energy: -114.459280 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -33.343 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: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -363.319933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.319933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.759998 (E_RNA) where: Base-Base interactions energy: -243.932 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.707 local terms energy: -121.120589 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -468.810479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.810479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.090585 (E_RNA) where: Base-Base interactions energy: -319.171 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.224 local terms energy: -151.695124 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -47.132 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: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -459.262874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.262874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.618426 (E_RNA) where: Base-Base interactions energy: -321.782 where: short stacking energy: -136.402 Base-Backbone interact. energy: -0.109 local terms energy: -137.727502 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -39.540 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: 490 Temperature: 1.000000 Total energy: -447.448439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.448439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.926430 (E_RNA) where: Base-Base interactions energy: -300.970 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.321 local terms energy: -146.635656 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -453.081695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.081695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.418888 (E_RNA) where: Base-Base interactions energy: -306.498 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.091 local terms energy: -146.829832 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -43.828 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: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -409.179848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.179848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.547100 (E_RNA) where: Base-Base interactions energy: -282.800 where: short stacking energy: -125.939 Base-Backbone interact. energy: -1.403 local terms energy: -125.344436 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -404.781607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.781607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.819466 (E_RNA) where: Base-Base interactions energy: -278.575 where: short stacking energy: -121.529 Base-Backbone interact. energy: -0.382 local terms energy: -125.862195 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -401.109503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.109503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.158684 (E_RNA) where: Base-Base interactions energy: -274.047 where: short stacking energy: -119.190 Base-Backbone interact. energy: -0.178 local terms energy: -126.934261 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -35.501 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: 490 Temperature: 1.250000 Total energy: -382.843836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.843836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.149634 (E_RNA) where: Base-Base interactions energy: -266.438 where: short stacking energy: -122.298 Base-Backbone interact. energy: -0.111 local terms energy: -118.601111 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -395.799579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.799579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.917182 (E_RNA) where: Base-Base interactions energy: -272.118 where: short stacking energy: -117.623 Base-Backbone interact. energy: -0.830 local terms energy: -123.969224 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -354.307648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.307648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.834480 (E_RNA) where: Base-Base interactions energy: -242.813 where: short stacking energy: -101.005 Base-Backbone interact. energy: -0.033 local terms energy: -111.988644 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -29.363 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: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -474.003213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.003213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.204793 (E_RNA) where: Base-Base interactions energy: -329.376 where: short stacking energy: -149.523 Base-Backbone interact. energy: 4.985 local terms energy: -150.814546 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -45.908 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: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -484.303444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.303444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.401400 (E_RNA) where: Base-Base interactions energy: -332.205 where: short stacking energy: -145.865 Base-Backbone interact. energy: -0.203 local terms energy: -151.993355 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -40.672 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: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -452.074508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.074508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.146669 (E_RNA) where: Base-Base interactions energy: -312.299 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.004 local terms energy: -140.843565 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -441.584465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.584465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.920604 (E_RNA) where: Base-Base interactions energy: -292.843 where: short stacking energy: -135.207 Base-Backbone interact. energy: -0.142 local terms energy: -148.936229 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -44.069 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: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -439.839062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.839062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.188969 (E_RNA) where: Base-Base interactions energy: -293.669 where: short stacking energy: -128.519 Base-Backbone interact. energy: -1.068 local terms energy: -145.452285 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -405.937871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.937871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.557923 (E_RNA) where: Base-Base interactions energy: -272.738 where: short stacking energy: -116.708 Base-Backbone interact. energy: 0.233 local terms energy: -134.052313 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -400.478384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.478384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.620735 (E_RNA) where: Base-Base interactions energy: -266.238 where: short stacking energy: -124.596 Base-Backbone interact. energy: 0.127 local terms energy: -134.510511 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -38.196 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: 491 Temperature: 1.250000 Total energy: -379.211916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.211916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.752955 (E_RNA) where: Base-Base interactions energy: -261.792 where: short stacking energy: -113.577 Base-Backbone interact. energy: 1.489 local terms energy: -119.449308 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -26.915 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: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -359.960644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.960644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.253386 (E_RNA) where: Base-Base interactions energy: -240.118 where: short stacking energy: -117.455 Base-Backbone interact. energy: -0.407 local terms energy: -119.727910 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -343.838089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.838089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.271301 (E_RNA) where: Base-Base interactions energy: -230.249 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.099 local terms energy: -113.923172 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -30.241 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: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -472.575851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.575851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.816714 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.006 local terms energy: -151.095110 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -475.806759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.806759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.851779 (E_RNA) where: Base-Base interactions energy: -336.318 where: short stacking energy: -142.542 Base-Backbone interact. energy: -0.262 local terms energy: -139.272426 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -451.885607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.885607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.189297 (E_RNA) where: Base-Base interactions energy: -309.855 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.769 local terms energy: -141.565325 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -41.033 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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -452.126068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.126068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.670458 (E_RNA) where: Base-Base interactions energy: -310.051 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.671 local terms energy: -142.948291 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -423.846277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.846277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.913135 (E_RNA) where: Base-Base interactions energy: -292.233 where: short stacking energy: -117.557 Base-Backbone interact. energy: -0.188 local terms energy: -131.491937 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -380.884212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.884212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.977107 (E_RNA) where: Base-Base interactions energy: -255.328 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.475 local terms energy: -126.173491 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -369.966272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.966272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.317752 (E_RNA) where: Base-Base interactions energy: -248.493 where: short stacking energy: -112.200 Base-Backbone interact. energy: -0.412 local terms energy: -121.412489 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -397.319225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.319225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.764269 (E_RNA) where: Base-Base interactions energy: -269.694 where: short stacking energy: -112.478 Base-Backbone interact. energy: -0.041 local terms energy: -128.029448 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -365.316128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.316128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.448364 (E_RNA) where: Base-Base interactions energy: -231.789 where: short stacking energy: -103.588 Base-Backbone interact. energy: -0.803 local terms energy: -132.856479 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -37.143 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: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -327.324082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.324082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.526926 (E_RNA) where: Base-Base interactions energy: -218.285 where: short stacking energy: -93.137 Base-Backbone interact. energy: -0.410 local terms energy: -109.831758 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -471.402969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.402969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.158429 (E_RNA) where: Base-Base interactions energy: -321.987 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.391 local terms energy: -150.780912 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 1.755 (S_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: 493 Temperature: 0.950000 Total energy: -464.374874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.374874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.561148 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -133.445 Base-Backbone interact. energy: 0.531 local terms energy: -145.648358 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -470.094141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.094141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.132064 (E_RNA) where: Base-Base interactions energy: -323.441 where: short stacking energy: -136.525 Base-Backbone interact. energy: -1.123 local terms energy: -145.568457 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -447.989154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.989154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.190447 (E_RNA) where: Base-Base interactions energy: -304.801 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.004 local terms energy: -143.385156 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -424.738536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.738536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.200393 (E_RNA) where: Base-Base interactions energy: -295.358 where: short stacking energy: -124.226 Base-Backbone interact. energy: -0.193 local terms energy: -129.648487 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -386.646858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.646858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.073983 (E_RNA) where: Base-Base interactions energy: -258.645 where: short stacking energy: -126.067 Base-Backbone interact. energy: -0.351 local terms energy: -128.077458 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -37.413 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: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -425.796083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.796083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.800182 (E_RNA) where: Base-Base interactions energy: -288.735 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.582 local terms energy: -136.482715 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -409.410266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.410266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.785273 (E_RNA) where: Base-Base interactions energy: -288.107 where: short stacking energy: -118.509 Base-Backbone interact. energy: -0.028 local terms energy: -121.650248 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -35.749 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: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -365.612158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.612158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.141729 (E_RNA) where: Base-Base interactions energy: -248.725 where: short stacking energy: -111.451 Base-Backbone interact. energy: -1.380 local terms energy: -117.036905 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -34.873 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: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -340.578085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.578085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.559666 (E_RNA) where: Base-Base interactions energy: -226.231 where: short stacking energy: -103.401 Base-Backbone interact. energy: -0.687 local terms energy: -114.641699 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -27.865 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: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -468.736784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.736784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.848149 (E_RNA) where: Base-Base interactions energy: -311.565 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.029 local terms energy: -157.254046 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -46.227 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -456.123753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.123753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.212853 (E_RNA) where: Base-Base interactions energy: -309.901 where: short stacking energy: -128.026 Base-Backbone interact. energy: -0.226 local terms energy: -146.085592 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -37.814 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: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -467.329352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.329352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.337738 (E_RNA) where: Base-Base interactions energy: -318.417 where: short stacking energy: -135.496 Base-Backbone interact. energy: -0.443 local terms energy: -148.478382 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -38.674 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -452.988140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.988140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.527652 (E_RNA) where: Base-Base interactions energy: -303.600 where: short stacking energy: -151.467 Base-Backbone interact. energy: 0.018 local terms energy: -149.945564 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -438.910044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.910044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.151721 (E_RNA) where: Base-Base interactions energy: -300.519 where: short stacking energy: -126.697 Base-Backbone interact. energy: -1.788 local terms energy: -136.844163 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -379.614621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.614621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.152269 (E_RNA) where: Base-Base interactions energy: -262.719 where: short stacking energy: -111.769 Base-Backbone interact. energy: -0.117 local terms energy: -117.316039 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -34.833 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: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -416.923154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.923154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.705451 (E_RNA) where: Base-Base interactions energy: -297.776 where: short stacking energy: -124.516 Base-Backbone interact. energy: -0.326 local terms energy: -119.603649 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -406.179997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.179997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.507591 (E_RNA) where: Base-Base interactions energy: -288.464 where: short stacking energy: -115.594 Base-Backbone interact. energy: 0.631 local terms energy: -118.674665 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -367.516303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.516303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.030922 (E_RNA) where: Base-Base interactions energy: -237.191 where: short stacking energy: -119.202 Base-Backbone interact. energy: -0.117 local terms energy: -130.722777 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -355.248548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.248548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.983597 (E_RNA) where: Base-Base interactions energy: -243.390 where: short stacking energy: -123.261 Base-Backbone interact. energy: 2.881 local terms energy: -115.473983 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -33.998 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: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -478.105460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.105460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.169327 (E_RNA) where: Base-Base interactions energy: -321.620 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.752 local terms energy: -157.797264 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -466.307154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.307154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.387742 (E_RNA) where: Base-Base interactions energy: -311.743 where: short stacking energy: -139.195 Base-Backbone interact. energy: 0.015 local terms energy: -154.659923 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -456.430156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.430156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.825765 (E_RNA) where: Base-Base interactions energy: -321.167 where: short stacking energy: -140.302 Base-Backbone interact. energy: -1.013 local terms energy: -134.646031 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -36.987 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: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -436.219454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.219454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.372702 (E_RNA) where: Base-Base interactions energy: -299.849 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.600 local terms energy: -135.924158 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -47.336 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: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -415.254230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.254230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.327398 (E_RNA) where: Base-Base interactions energy: -287.929 where: short stacking energy: -130.424 Base-Backbone interact. energy: -0.575 local terms energy: -126.822968 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -418.247341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.247341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.475363 (E_RNA) where: Base-Base interactions energy: -280.005 where: short stacking energy: -134.303 Base-Backbone interact. energy: 0.592 local terms energy: -139.061539 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -391.959589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.959589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.269866 (E_RNA) where: Base-Base interactions energy: -263.054 where: short stacking energy: -117.368 Base-Backbone interact. energy: -0.266 local terms energy: -128.950081 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -31.530 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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -405.549188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.549188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.802035 (E_RNA) where: Base-Base interactions energy: -309.686 where: short stacking energy: -120.204 Base-Backbone interact. energy: 1.730 local terms energy: -97.845198 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -30.765 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: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -353.002609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.002609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.048008 (E_RNA) where: Base-Base interactions energy: -228.954 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.057 local terms energy: -125.037547 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -31.791 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: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -343.453839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.453839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.780869 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -104.665 Base-Backbone interact. energy: 2.285 local terms energy: -114.388286 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -27.966 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -466.329220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.329220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.824813 (E_RNA) where: Base-Base interactions energy: -306.142 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.015 local terms energy: -160.667234 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -44.310 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: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -471.978139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.978139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.846197 (E_RNA) where: Base-Base interactions energy: -324.650 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.005 local terms energy: -148.191233 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -458.807941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.807941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.895290 (E_RNA) where: Base-Base interactions energy: -324.171 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.139 local terms energy: -134.585499 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -438.391026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.391026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.864867 (E_RNA) where: Base-Base interactions energy: -293.998 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.339 local terms energy: -144.528109 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -41.691 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: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -415.052710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.052710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.432450 (E_RNA) where: Base-Base interactions energy: -289.512 where: short stacking energy: -121.277 Base-Backbone interact. energy: -0.877 local terms energy: -125.042853 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -32.459 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: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -414.790257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.790257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.978329 (E_RNA) where: Base-Base interactions energy: -278.172 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.098 local terms energy: -136.708832 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -383.752343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.752343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818711 (E_RNA) where: Base-Base interactions energy: -272.557 where: short stacking energy: -113.751 Base-Backbone interact. energy: 0.177 local terms energy: -111.438460 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -376.578116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.578116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.641591 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.327 local terms energy: -124.375940 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -31.049 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: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -366.091341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.091341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.686897 (E_RNA) where: Base-Base interactions energy: -239.443 where: short stacking energy: -113.386 Base-Backbone interact. energy: -0.113 local terms energy: -127.130497 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -352.344718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.344718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.395143 (E_RNA) where: Base-Base interactions energy: -236.820 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.500 local terms energy: -116.075727 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -34.466 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: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -462.417795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.417795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.921138 (E_RNA) where: Base-Base interactions energy: -310.961 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.221 local terms energy: -151.738579 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -46.088 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: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -468.672263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.672263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.314943 (E_RNA) where: Base-Base interactions energy: -324.661 where: short stacking energy: -155.394 Base-Backbone interact. energy: 0.949 local terms energy: -145.602403 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -453.014878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.014878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.255848 (E_RNA) where: Base-Base interactions energy: -320.712 where: short stacking energy: -135.563 Base-Backbone interact. energy: 0.670 local terms energy: -133.214768 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -36.662 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: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -447.776649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.776649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.817085 (E_RNA) where: Base-Base interactions energy: -313.977 where: short stacking energy: -137.624 Base-Backbone interact. energy: -1.266 local terms energy: -132.574667 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -39.456 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: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -434.423616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.423616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.386151 (E_RNA) where: Base-Base interactions energy: -288.780 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.098 local terms energy: -147.508167 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -42.231 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: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -429.879757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.879757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.974995 (E_RNA) where: Base-Base interactions energy: -304.380 where: short stacking energy: -126.301 Base-Backbone interact. energy: -0.164 local terms energy: -125.430992 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -393.754721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.754721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.038197 (E_RNA) where: Base-Base interactions energy: -262.248 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.609 local terms energy: -131.181001 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -38.421 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: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -388.298277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.298277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.447147 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -115.711 Base-Backbone interact. energy: 0.758 local terms energy: -126.511333 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -342.564442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.564442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.954993 (E_RNA) where: Base-Base interactions energy: -226.675 where: short stacking energy: -96.741 Base-Backbone interact. energy: -0.137 local terms energy: -116.142990 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -29.816 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: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -374.786832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.786832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.949941 (E_RNA) where: Base-Base interactions energy: -256.547 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.005 local terms energy: -118.397555 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -467.850190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.850190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.462262 (E_RNA) where: Base-Base interactions energy: -313.500 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.366 local terms energy: -154.596455 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -45.839 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: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -456.861299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.861299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.066947 (E_RNA) where: Base-Base interactions energy: -307.191 where: short stacking energy: -151.998 Base-Backbone interact. energy: 1.491 local terms energy: -151.366480 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -464.995581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.995581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.152588 (E_RNA) where: Base-Base interactions energy: -330.567 where: short stacking energy: -141.618 Base-Backbone interact. energy: -0.130 local terms energy: -134.455807 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -433.060727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.060727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.287811 (E_RNA) where: Base-Base interactions energy: -308.027 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.820 local terms energy: -124.440988 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -422.799698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.799698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.819979 (E_RNA) where: Base-Base interactions energy: -289.965 where: short stacking energy: -125.927 Base-Backbone interact. energy: -0.224 local terms energy: -132.630147 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -425.337785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.337785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.676346 (E_RNA) where: Base-Base interactions energy: -303.518 where: short stacking energy: -132.862 Base-Backbone interact. energy: -0.154 local terms energy: -122.004160 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -36.407 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: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -379.538815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.538815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.830731 (E_RNA) where: Base-Base interactions energy: -257.502 where: short stacking energy: -118.252 Base-Backbone interact. energy: -0.092 local terms energy: -122.236140 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -39.099 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: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -371.254014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.254014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.650698 (E_RNA) where: Base-Base interactions energy: -246.044 where: short stacking energy: -115.001 Base-Backbone interact. energy: -0.025 local terms energy: -125.582402 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -32.357 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: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -352.303131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.303131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.762770 (E_RNA) where: Base-Base interactions energy: -242.685 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.480 local terms energy: -109.598266 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -346.890381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.890381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.224127 (E_RNA) where: Base-Base interactions energy: -224.566 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.054 local terms energy: -124.603664 where: bonds (distance) C4'-P energy: -6.499 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -470.761684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.761684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.266822 (E_RNA) where: Base-Base interactions energy: -315.214 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.715 local terms energy: -156.337743 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -457.056175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.056175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.469160 (E_RNA) where: Base-Base interactions energy: -334.930 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.123 local terms energy: -122.416244 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -31.964 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: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -453.736008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.736008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.068577 (E_RNA) where: Base-Base interactions energy: -308.734 where: short stacking energy: -137.046 Base-Backbone interact. energy: 0.138 local terms energy: -145.472306 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -430.460780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.460780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.719397 (E_RNA) where: Base-Base interactions energy: -288.803 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.013 local terms energy: -141.902958 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -450.106956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.106956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.608279 (E_RNA) where: Base-Base interactions energy: -322.869 where: short stacking energy: -134.122 Base-Backbone interact. energy: 1.789 local terms energy: -129.528947 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -35.220 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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -414.327962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.327962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.454924 (E_RNA) where: Base-Base interactions energy: -296.565 where: short stacking energy: -118.891 Base-Backbone interact. energy: -0.464 local terms energy: -117.425624 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -37.558 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: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -399.361928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.361928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.339541 (E_RNA) where: Base-Base interactions energy: -268.004 where: short stacking energy: -123.468 Base-Backbone interact. energy: -0.154 local terms energy: -132.181158 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -38.068 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: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -376.076785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.076785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.150178 (E_RNA) where: Base-Base interactions energy: -253.896 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.241 local terms energy: -124.013100 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -366.139280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.139280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.118564 (E_RNA) where: Base-Base interactions energy: -251.366 where: short stacking energy: -117.697 Base-Backbone interact. energy: -0.910 local terms energy: -114.842407 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -366.256256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.256256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.080625 (E_RNA) where: Base-Base interactions energy: -246.698 where: short stacking energy: -125.633 Base-Backbone interact. energy: -0.009 local terms energy: -120.373845 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -471.716558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.716558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.829328 (E_RNA) where: Base-Base interactions energy: -337.356 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.487 local terms energy: -133.986121 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -463.415034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.415034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.373295 (E_RNA) where: Base-Base interactions energy: -320.111 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.014 local terms energy: -144.247912 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -462.624979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.624979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.661235 (E_RNA) where: Base-Base interactions energy: -314.916 where: short stacking energy: -149.190 Base-Backbone interact. energy: 0.416 local terms energy: -148.160808 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -438.635096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.635096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.835953 (E_RNA) where: Base-Base interactions energy: -302.658 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.600 local terms energy: -135.578153 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -42.257 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: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -442.730219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.730219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.163393 (E_RNA) where: Base-Base interactions energy: -310.213 where: short stacking energy: -127.985 Base-Backbone interact. energy: -0.483 local terms energy: -132.467791 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -39.673 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: 500 Temperature: 1.150000 Total energy: -440.651493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.651493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.787925 (E_RNA) where: Base-Base interactions energy: -309.551 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.308 local terms energy: -130.929758 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -34.933 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: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -392.899027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.899027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.732932 (E_RNA) where: Base-Base interactions energy: -272.398 where: short stacking energy: -115.726 Base-Backbone interact. energy: 2.054 local terms energy: -123.389558 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -31.778 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: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -358.286799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.286799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.513743 (E_RNA) where: Base-Base interactions energy: -238.647 where: short stacking energy: -110.891 Base-Backbone interact. energy: -0.703 local terms energy: -119.163077 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -32.151 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: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -367.352806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.352806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.849164 (E_RNA) where: Base-Base interactions energy: -243.550 where: short stacking energy: -116.287 Base-Backbone interact. energy: -0.248 local terms energy: -124.050474 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -30.316 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: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -330.600897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.600897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.237269 (E_RNA) where: Base-Base interactions energy: -225.140 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.013 local terms energy: -106.084375 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -470.858378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.858378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.993612 (E_RNA) where: Base-Base interactions energy: -325.484 where: short stacking energy: -133.786 Base-Backbone interact. energy: -0.662 local terms energy: -144.847503 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -40.596 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: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -461.316335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.316335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.535256 (E_RNA) where: Base-Base interactions energy: -319.588 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.003 local terms energy: -141.944263 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -455.452092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.452092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.606779 (E_RNA) where: Base-Base interactions energy: -301.310 where: short stacking energy: -140.232 Base-Backbone interact. energy: -0.001 local terms energy: -155.295927 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -452.490887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.490887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.604867 (E_RNA) where: Base-Base interactions energy: -322.702 where: short stacking energy: -131.173 Base-Backbone interact. energy: -0.209 local terms energy: -129.694228 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -36.689 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: 501 Temperature: 1.100000 Total energy: -426.626129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.626129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.919384 (E_RNA) where: Base-Base interactions energy: -293.201 where: short stacking energy: -121.905 Base-Backbone interact. energy: -1.434 local terms energy: -132.283563 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -34.335 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: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -445.909688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.909688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.166460 (E_RNA) where: Base-Base interactions energy: -317.876 where: short stacking energy: -136.328 Base-Backbone interact. energy: 0.857 local terms energy: -129.147698 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -365.000054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.000054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.310156 (E_RNA) where: Base-Base interactions energy: -245.541 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.848 local terms energy: -118.920982 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -31.239 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: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -372.270672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.270672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.465062 (E_RNA) where: Base-Base interactions energy: -252.402 where: short stacking energy: -121.013 Base-Backbone interact. energy: 0.553 local terms energy: -120.616650 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -332.156601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.156601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.049256 (E_RNA) where: Base-Base interactions energy: -218.670 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.851 local terms energy: -113.528202 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -348.224309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.224309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.745586 (E_RNA) where: Base-Base interactions energy: -232.190 where: short stacking energy: -105.234 Base-Backbone interact. energy: -0.634 local terms energy: -115.921260 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -28.873 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 21261372 moves confirmed later: 23802969 all moves confirmed: 45064341 percent of confirmed moves: 5.633043 current total energy: -405.378758 recalc. total energy: -405.378758 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 19666307 moves confirmed later: 21689635 all moves confirmed: 41355942 percent of confirmed moves: 5.169493 current total energy: -439.464374 recalc. total energy: -439.464374 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 20256433 moves confirmed later: 22490966 all moves confirmed: 42747399 percent of confirmed moves: 5.343425 current total energy: -404.995632 recalc. total energy: -404.995632 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 20926376 moves confirmed later: 23309477 all moves confirmed: 44235853 percent of confirmed moves: 5.529482 current total energy: -384.361736 recalc. total energy: -384.361736 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 21585956 moves confirmed later: 24254909 all moves confirmed: 45840865 percent of confirmed moves: 5.730108 current total energy: -392.812380 recalc. total energy: -392.812380 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 20903422 moves confirmed later: 23335408 all moves confirmed: 44238830 percent of confirmed moves: 5.529854 current total energy: -378.405795 recalc. total energy: -378.405795 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 19390827 moves confirmed later: 21500735 all moves confirmed: 40891562 percent of confirmed moves: 5.111445 current total energy: -323.487958 recalc. total energy: -323.487958 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 19299685 moves confirmed later: 21221890 all moves confirmed: 40521575 percent of confirmed moves: 5.065197 current total energy: -291.227731 recalc. total energy: -291.227731 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 21303237 moves confirmed later: 23844560 all moves confirmed: 45147797 percent of confirmed moves: 5.643475 current total energy: -253.445927 recalc. total energy: -253.445927 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 21235724 moves confirmed later: 23770234 all moves confirmed: 45005958 percent of confirmed moves: 5.625745 current total energy: -285.837222 recalc. total energy: -285.837222 out arg RESULTS//1/cap-09599b8a_01 Time of doing 8000000 iterations: 5596.213 seconds