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/Researcher-1e99df5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-1e99df5a/inputs/seq.fa: 1 curr_seq: _UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((.................))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Researcher-1e99df5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-1e99df5a/inputs/seq.fa: 1 curr_seq: _UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((.................))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Researcher-1e99df5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-1e99df5a/inputs/seq.fa: 1 curr_seq: _UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((.................))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Researcher-1e99df5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-1e99df5a/inputs/seq.fa: 1 curr_seq: _UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((.................))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Researcher-1e99df5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-1e99df5a/inputs/seq.fa: 1 curr_seq: _UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((.................))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Researcher-1e99df5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-1e99df5a/inputs/seq.fa: 1 curr_seq: _UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((.................))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Researcher-1e99df5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-1e99df5a/inputs/seq.fa: 1 curr_seq: _UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((.................))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Researcher-1e99df5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-1e99df5a/inputs/seq.fa: 1 curr_seq: _UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((.................))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Researcher-1e99df5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-1e99df5a/inputs/seq.fa: 1 curr_seq: _UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((.................))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Researcher-1e99df5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-1e99df5a/inputs/seq.fa: 1 curr_seq: _UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAGGGUUGUCGCCUGGUGGAUGGCGCAGUCGGCGACAA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((((((.................))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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: 194.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 194.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844412 (E_RNA) where: Base-Base interactions energy: -4.689 where: short stacking energy: -4.689 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 351.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 194.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 194.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844412 (E_RNA) where: Base-Base interactions energy: -4.689 where: short stacking energy: -4.689 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 351.222 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 194.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 194.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844412 (E_RNA) where: Base-Base interactions energy: -4.689 where: short stacking energy: -4.689 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 351.222 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 194.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 194.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844412 (E_RNA) where: Base-Base interactions energy: -4.689 where: short stacking energy: -4.689 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 351.222 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 194.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 194.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844412 (E_RNA) where: Base-Base interactions energy: -4.689 where: short stacking energy: -4.689 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 351.222 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 194.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 194.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844412 (E_RNA) where: Base-Base interactions energy: -4.689 where: short stacking energy: -4.689 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 351.222 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 194.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 194.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844412 (E_RNA) where: Base-Base interactions energy: -4.689 where: short stacking energy: -4.689 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 351.222 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 194.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 194.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844412 (E_RNA) where: Base-Base interactions energy: -4.689 where: short stacking energy: -4.689 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 351.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 194.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 194.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844412 (E_RNA) where: Base-Base interactions energy: -4.689 where: short stacking energy: -4.689 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 351.222 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 194.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 194.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844412 (E_RNA) where: Base-Base interactions energy: -4.689 where: short stacking energy: -4.689 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 351.222 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -322.889836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.889836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.591488 (E_RNA) where: Base-Base interactions energy: -200.202 where: short stacking energy: -90.963 Base-Backbone interact. energy: -0.161 local terms energy: -125.228050 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 2.702 (S_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: -291.387963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.387963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.632583 (E_RNA) where: Base-Base interactions energy: -180.719 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.073 local terms energy: -110.840171 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -337.203955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.203955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.852581 (E_RNA) where: Base-Base interactions energy: -220.212 where: short stacking energy: -104.359 Base-Backbone interact. energy: -0.833 local terms energy: -116.808229 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -290.317508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.317508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.175725 (E_RNA) where: Base-Base interactions energy: -175.502 where: short stacking energy: -93.052 Base-Backbone interact. energy: -0.023 local terms energy: -116.649923 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -262.707168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.707168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.970452 (E_RNA) where: Base-Base interactions energy: -171.534 where: short stacking energy: -72.942 Base-Backbone interact. energy: -0.513 local terms energy: -97.923415 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 7.263 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -281.615922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.615922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.789328 (E_RNA) where: Base-Base interactions energy: -173.175 where: short stacking energy: -80.976 Base-Backbone interact. energy: -0.715 local terms energy: -107.899262 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -14.264 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -278.510679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.510679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.420519 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -81.252 Base-Backbone interact. energy: -0.035 local terms energy: -118.547385 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -238.363986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.363986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.491055 (E_RNA) where: Base-Base interactions energy: -139.901 where: short stacking energy: -85.320 Base-Backbone interact. energy: -0.390 local terms energy: -102.199785 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -211.722283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.722283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.631347 (E_RNA) where: Base-Base interactions energy: -125.949 where: short stacking energy: -61.015 Base-Backbone interact. energy: -0.711 local terms energy: -87.970889 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -191.900720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.900720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.501559 (E_RNA) where: Base-Base interactions energy: -118.341 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.188 local terms energy: -81.972305 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 8.601 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -352.618379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.618379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.620866 (E_RNA) where: Base-Base interactions energy: -224.588 where: short stacking energy: -103.655 Base-Backbone interact. energy: 0.422 local terms energy: -128.455197 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -378.077287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.077287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.358930 (E_RNA) where: Base-Base interactions energy: -250.648 where: short stacking energy: -119.178 Base-Backbone interact. energy: -0.537 local terms energy: -127.173414 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -292.817071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.817071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.140000 (E_RNA) where: Base-Base interactions energy: -186.724 where: short stacking energy: -97.058 Base-Backbone interact. energy: -0.454 local terms energy: -105.961682 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -345.318467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.318467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.507447 (E_RNA) where: Base-Base interactions energy: -210.041 where: short stacking energy: -114.597 Base-Backbone interact. energy: -0.928 local terms energy: -134.538228 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -27.649 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -307.342934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.342934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.572021 (E_RNA) where: Base-Base interactions energy: -205.590 where: short stacking energy: -77.620 Base-Backbone interact. energy: -0.459 local terms energy: -104.523526 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -301.993263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.993263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.275317 (E_RNA) where: Base-Base interactions energy: -187.412 where: short stacking energy: -78.213 Base-Backbone interact. energy: -0.295 local terms energy: -114.569230 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -15.582 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -311.934924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.934924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.981971 (E_RNA) where: Base-Base interactions energy: -218.279 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.523 local terms energy: -93.180706 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -234.653275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.653275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.639695 (E_RNA) where: Base-Base interactions energy: -141.973 where: short stacking energy: -63.575 Base-Backbone interact. energy: -0.205 local terms energy: -96.461850 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -271.701828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.701828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.915999 (E_RNA) where: Base-Base interactions energy: -166.319 where: short stacking energy: -73.398 Base-Backbone interact. energy: -0.459 local terms energy: -106.138284 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -235.661120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.661120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.784526 (E_RNA) where: Base-Base interactions energy: -174.120 where: short stacking energy: -86.015 Base-Backbone interact. energy: -1.021 local terms energy: -61.643903 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -370.216195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.216195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.456600 (E_RNA) where: Base-Base interactions energy: -233.983 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.322 local terms energy: -136.150787 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -378.989502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.989502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.651653 (E_RNA) where: Base-Base interactions energy: -255.344 where: short stacking energy: -126.584 Base-Backbone interact. energy: -0.448 local terms energy: -125.859571 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -358.782629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.782629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.481012 (E_RNA) where: Base-Base interactions energy: -228.154 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.134 local terms energy: -131.192203 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -30.262 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -286.560377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.560377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.151926 (E_RNA) where: Base-Base interactions energy: -188.430 where: short stacking energy: -91.752 Base-Backbone interact. energy: 0.668 local terms energy: -99.390697 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -346.824936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.824936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.874686 (E_RNA) where: Base-Base interactions energy: -234.555 where: short stacking energy: -105.224 Base-Backbone interact. energy: -1.267 local terms energy: -111.052046 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -318.093132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.093132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.848634 (E_RNA) where: Base-Base interactions energy: -224.762 where: short stacking energy: -78.239 Base-Backbone interact. energy: -0.146 local terms energy: -98.940642 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -306.688321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.688321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.795499 (E_RNA) where: Base-Base interactions energy: -202.568 where: short stacking energy: -94.209 Base-Backbone interact. energy: -0.445 local terms energy: -103.783454 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -18.211 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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -265.464496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.464496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.122360 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -79.107 Base-Backbone interact. energy: -0.895 local terms energy: -97.296383 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -288.169939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.169939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.398549 (E_RNA) where: Base-Base interactions energy: -172.330 where: short stacking energy: -72.763 Base-Backbone interact. energy: -0.540 local terms energy: -115.528659 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -223.361136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.361136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.225732 (E_RNA) where: Base-Base interactions energy: -147.320 where: short stacking energy: -70.873 Base-Backbone interact. energy: 0.213 local terms energy: -78.118973 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -382.092992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.092992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.138345 (E_RNA) where: Base-Base interactions energy: -248.548 where: short stacking energy: -120.383 Base-Backbone interact. energy: -0.023 local terms energy: -133.567858 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -367.691153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.691153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.716017 (E_RNA) where: Base-Base interactions energy: -236.623 where: short stacking energy: -123.222 Base-Backbone interact. energy: 0.255 local terms energy: -131.348226 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -351.289284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.289284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.336703 (E_RNA) where: Base-Base interactions energy: -228.227 where: short stacking energy: -110.899 Base-Backbone interact. energy: -0.274 local terms energy: -122.835747 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -29.762 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -370.343334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.343334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.372195 (E_RNA) where: Base-Base interactions energy: -258.982 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.278 local terms energy: -111.112942 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -290.730680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.730680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.503169 (E_RNA) where: Base-Base interactions energy: -180.711 where: short stacking energy: -95.896 Base-Backbone interact. energy: -0.605 local terms energy: -110.187441 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -17.721 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -316.877957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.877957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.936733 (E_RNA) where: Base-Base interactions energy: -203.790 where: short stacking energy: -101.832 Base-Backbone interact. energy: -0.233 local terms energy: -112.913429 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -289.800156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.800156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.928441 (E_RNA) where: Base-Base interactions energy: -193.943 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.117 local terms energy: -95.868150 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -309.158227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.158227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.277999 (E_RNA) where: Base-Base interactions energy: -209.175 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.374 local terms energy: -99.729208 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -283.401759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.401759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.164224 (E_RNA) where: Base-Base interactions energy: -179.327 where: short stacking energy: -85.258 Base-Backbone interact. energy: 0.673 local terms energy: -106.510242 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -236.963219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.963219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.688946 (E_RNA) where: Base-Base interactions energy: -142.919 where: short stacking energy: -62.041 Base-Backbone interact. energy: 3.330 local terms energy: -99.100610 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -382.494708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.494708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.622902 (E_RNA) where: Base-Base interactions energy: -245.668 where: short stacking energy: -135.405 Base-Backbone interact. energy: 0.745 local terms energy: -137.699804 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -368.689972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.689972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.947081 (E_RNA) where: Base-Base interactions energy: -243.273 where: short stacking energy: -120.783 Base-Backbone interact. energy: 0.794 local terms energy: -126.468224 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -396.154317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.154317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.201917 (E_RNA) where: Base-Base interactions energy: -274.257 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.247 local terms energy: -121.697946 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -374.669692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.669692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.695707 (E_RNA) where: Base-Base interactions energy: -251.231 where: short stacking energy: -120.109 Base-Backbone interact. energy: -0.211 local terms energy: -123.254047 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -366.010901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.010901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.744761 (E_RNA) where: Base-Base interactions energy: -259.621 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.281 local terms energy: -107.842893 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -321.240121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.240121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.370083 (E_RNA) where: Base-Base interactions energy: -226.861 where: short stacking energy: -97.952 Base-Backbone interact. energy: -1.281 local terms energy: -93.227180 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -19.869 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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -317.299843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.299843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.366981 (E_RNA) where: Base-Base interactions energy: -207.293 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.428 local terms energy: -109.646188 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -25.687 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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -333.013206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.013206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.031942 (E_RNA) where: Base-Base interactions energy: -229.056 where: short stacking energy: -102.399 Base-Backbone interact. energy: -0.359 local terms energy: -103.617520 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -307.158135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.158135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.640860 (E_RNA) where: Base-Base interactions energy: -209.714 where: short stacking energy: -84.957 Base-Backbone interact. energy: 0.541 local terms energy: -98.468134 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -19.910 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -235.230654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.230654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.474220 (E_RNA) where: Base-Base interactions energy: -159.918 where: short stacking energy: -65.478 Base-Backbone interact. energy: -0.110 local terms energy: -75.446383 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -4.453 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -392.253020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.253020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.509503 (E_RNA) where: Base-Base interactions energy: -254.584 where: short stacking energy: -135.159 Base-Backbone interact. energy: -0.218 local terms energy: -137.707334 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -402.269851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.269851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.292522 (E_RNA) where: Base-Base interactions energy: -276.466 where: short stacking energy: -112.433 Base-Backbone interact. energy: -2.043 local terms energy: -123.783245 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -385.307307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.307307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.539878 (E_RNA) where: Base-Base interactions energy: -238.947 where: short stacking energy: -126.000 Base-Backbone interact. energy: -0.749 local terms energy: -145.843951 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -391.551609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.551609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.859555 (E_RNA) where: Base-Base interactions energy: -271.970 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.910 local terms energy: -118.979988 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -30.168 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: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -363.031841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.031841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.053338 (E_RNA) where: Base-Base interactions energy: -240.957 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.119 local terms energy: -121.977586 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -323.540112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.540112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.613712 (E_RNA) where: Base-Base interactions energy: -213.346 where: short stacking energy: -111.446 Base-Backbone interact. energy: -1.069 local terms energy: -109.199126 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -297.303529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.303529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.919918 (E_RNA) where: Base-Base interactions energy: -196.240 where: short stacking energy: -88.534 Base-Backbone interact. energy: 0.503 local terms energy: -102.183628 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -335.029167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.029167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.416108 (E_RNA) where: Base-Base interactions energy: -232.565 where: short stacking energy: -88.264 Base-Backbone interact. energy: -1.010 local terms energy: -101.840968 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -305.095082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.095082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.435729 (E_RNA) where: Base-Base interactions energy: -201.933 where: short stacking energy: -88.296 Base-Backbone interact. energy: -0.657 local terms energy: -102.845370 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -259.438203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.438203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.556131 (E_RNA) where: Base-Base interactions energy: -180.056 where: short stacking energy: -84.827 Base-Backbone interact. energy: -0.171 local terms energy: -79.328891 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -447.842075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.842075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.866598 (E_RNA) where: Base-Base interactions energy: -312.531 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.114 local terms energy: -135.221058 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -36.593 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -390.598160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.598160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.885119 (E_RNA) where: Base-Base interactions energy: -259.583 where: short stacking energy: -135.104 Base-Backbone interact. energy: -0.660 local terms energy: -130.642556 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -393.791006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.791006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.905123 (E_RNA) where: Base-Base interactions energy: -276.002 where: short stacking energy: -113.420 Base-Backbone interact. energy: -0.691 local terms energy: -117.212265 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -25.170 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -370.756883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.756883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.852257 (E_RNA) where: Base-Base interactions energy: -237.576 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.522 local terms energy: -132.754170 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -28.142 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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -337.596576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.596576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.438212 (E_RNA) where: Base-Base interactions energy: -222.363 where: short stacking energy: -97.176 Base-Backbone interact. energy: 0.588 local terms energy: -116.663295 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -26.878 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: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -352.513779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.513779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.752982 (E_RNA) where: Base-Base interactions energy: -227.038 where: short stacking energy: -111.301 Base-Backbone interact. energy: -0.023 local terms energy: -125.692176 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -28.939 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: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -392.329525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.329525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.467865 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -115.839 Base-Backbone interact. energy: -0.636 local terms energy: -120.084512 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -300.235246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.235246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.361211 (E_RNA) where: Base-Base interactions energy: -192.740 where: short stacking energy: -96.359 Base-Backbone interact. energy: -0.737 local terms energy: -106.883940 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -26.905 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -349.769150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.769150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.924600 (E_RNA) where: Base-Base interactions energy: -226.676 where: short stacking energy: -101.947 Base-Backbone interact. energy: -0.658 local terms energy: -122.589879 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -28.980 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -279.003179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.003179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.753511 (E_RNA) where: Base-Base interactions energy: -186.174 where: short stacking energy: -81.674 Base-Backbone interact. energy: 0.853 local terms energy: -97.431978 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 3.750 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -437.923308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.923308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.931980 (E_RNA) where: Base-Base interactions energy: -297.832 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.010 local terms energy: -140.089517 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -38.076 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: 9 Temperature: 0.950000 Total energy: -401.509558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.509558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.834250 (E_RNA) where: Base-Base interactions energy: -277.076 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.249 local terms energy: -124.509747 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -366.438946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.438946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.357171 (E_RNA) where: Base-Base interactions energy: -243.570 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.153 local terms energy: -124.634377 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -364.481479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.481479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.540871 (E_RNA) where: Base-Base interactions energy: -233.625 where: short stacking energy: -117.942 Base-Backbone interact. energy: -1.182 local terms energy: -129.734053 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -36.255 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: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -327.999312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.999312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.072341 (E_RNA) where: Base-Base interactions energy: -221.980 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.263 local terms energy: -105.829349 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -25.299 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: 9 Temperature: 1.150000 Total energy: -389.177780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.177780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.645976 (E_RNA) where: Base-Base interactions energy: -259.188 where: short stacking energy: -110.776 Base-Backbone interact. energy: 1.717 local terms energy: -132.175720 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -34.929 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -327.603959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.603959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.138987 (E_RNA) where: Base-Base interactions energy: -205.946 where: short stacking energy: -101.644 Base-Backbone interact. energy: -0.502 local terms energy: -121.691026 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -341.726801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.726801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.744902 (E_RNA) where: Base-Base interactions energy: -226.768 where: short stacking energy: -99.681 Base-Backbone interact. energy: -0.325 local terms energy: -114.652600 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -301.063225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.063225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.220469 (E_RNA) where: Base-Base interactions energy: -206.441 where: short stacking energy: -79.897 Base-Backbone interact. energy: -0.902 local terms energy: -93.876943 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -299.657381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.657381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.749562 (E_RNA) where: Base-Base interactions energy: -183.007 where: short stacking energy: -84.897 Base-Backbone interact. energy: -0.387 local terms energy: -116.355656 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -25.631 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -449.327641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.327641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.371704 (E_RNA) where: Base-Base interactions energy: -302.251 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.156 local terms energy: -146.964361 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -39.417 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -401.376483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.376483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.445491 (E_RNA) where: Base-Base interactions energy: -276.971 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.056 local terms energy: -124.419351 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -30.353 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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -408.602469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.602469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.612334 (E_RNA) where: Base-Base interactions energy: -278.972 where: short stacking energy: -122.916 Base-Backbone interact. energy: -0.038 local terms energy: -129.602706 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -346.014477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.014477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.310005 (E_RNA) where: Base-Base interactions energy: -221.439 where: short stacking energy: -110.030 Base-Backbone interact. energy: -0.285 local terms energy: -124.585209 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -24.328 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: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -393.545833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.545833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.681154 (E_RNA) where: Base-Base interactions energy: -264.818 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.820 local terms energy: -128.042594 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -28.899 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: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -314.523580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.523580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.814988 (E_RNA) where: Base-Base interactions energy: -208.871 where: short stacking energy: -93.767 Base-Backbone interact. energy: -0.074 local terms energy: -105.870046 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -334.570433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.570433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.723395 (E_RNA) where: Base-Base interactions energy: -217.862 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.267 local terms energy: -116.594728 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -24.465 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: 10 Temperature: 1.250000 Total energy: -314.310526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.310526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.320892 (E_RNA) where: Base-Base interactions energy: -196.513 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.516 local terms energy: -117.291836 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -27.871 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -298.805027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.805027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.146053 (E_RNA) where: Base-Base interactions energy: -189.045 where: short stacking energy: -86.858 Base-Backbone interact. energy: -0.110 local terms energy: -109.991174 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -304.194996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.194996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.393423 (E_RNA) where: Base-Base interactions energy: -207.326 where: short stacking energy: -80.330 Base-Backbone interact. energy: -0.064 local terms energy: -97.003202 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -443.384484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.384484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.392483 (E_RNA) where: Base-Base interactions energy: -311.378 where: short stacking energy: -134.805 Base-Backbone interact. energy: -0.493 local terms energy: -131.521352 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -34.562 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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -403.726556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.726556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.785029 (E_RNA) where: Base-Base interactions energy: -275.222 where: short stacking energy: -131.327 Base-Backbone interact. energy: 0.592 local terms energy: -129.154566 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -31.839 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: 11 Temperature: 1.000000 Total energy: -418.584147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.584147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.750049 (E_RNA) where: Base-Base interactions energy: -278.027 where: short stacking energy: -116.063 Base-Backbone interact. energy: -0.028 local terms energy: -140.695029 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -32.857 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -408.241183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.241183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.245518 (E_RNA) where: Base-Base interactions energy: -281.269 where: short stacking energy: -114.254 Base-Backbone interact. energy: -0.115 local terms energy: -126.861798 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -34.035 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -352.027909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.027909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.159274 (E_RNA) where: Base-Base interactions energy: -235.618 where: short stacking energy: -116.305 Base-Backbone interact. energy: -1.726 local terms energy: -114.815156 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -323.674217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.674217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.699860 (E_RNA) where: Base-Base interactions energy: -205.095 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.107 local terms energy: -118.497552 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -27.776 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: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -322.700379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.700379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.862595 (E_RNA) where: Base-Base interactions energy: -212.378 where: short stacking energy: -100.945 Base-Backbone interact. energy: -0.282 local terms energy: -110.202614 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -19.743 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -308.893624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.893624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.938367 (E_RNA) where: Base-Base interactions energy: -214.053 where: short stacking energy: -91.356 Base-Backbone interact. energy: -0.858 local terms energy: -94.027899 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -306.304968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.304968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.407815 (E_RNA) where: Base-Base interactions energy: -200.483 where: short stacking energy: -85.982 Base-Backbone interact. energy: -0.294 local terms energy: -105.630339 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -18.404 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: 11 Temperature: 1.350000 Total energy: -291.066257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.066257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.170009 (E_RNA) where: Base-Base interactions energy: -193.633 where: short stacking energy: -86.288 Base-Backbone interact. energy: -0.248 local terms energy: -97.288825 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -443.300431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.300431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.454723 (E_RNA) where: Base-Base interactions energy: -301.149 where: short stacking energy: -117.257 Base-Backbone interact. energy: 0.083 local terms energy: -142.388751 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -38.855 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -399.342515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.342515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.474931 (E_RNA) where: Base-Base interactions energy: -275.342 where: short stacking energy: -131.619 Base-Backbone interact. energy: -1.577 local terms energy: -122.556042 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -418.867192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.867192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.062416 (E_RNA) where: Base-Base interactions energy: -281.961 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.267 local terms energy: -136.834476 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -418.630446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.630446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.678842 (E_RNA) where: Base-Base interactions energy: -291.550 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.420 local terms energy: -126.707954 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -33.820 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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -352.370669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.370669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.481070 (E_RNA) where: Base-Base interactions energy: -231.847 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.097 local terms energy: -120.537617 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -32.693 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: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -348.683643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.683643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.728795 (E_RNA) where: Base-Base interactions energy: -237.182 where: short stacking energy: -120.174 Base-Backbone interact. energy: -1.028 local terms energy: -110.517930 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -326.747758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.747758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.813285 (E_RNA) where: Base-Base interactions energy: -209.329 where: short stacking energy: -99.924 Base-Backbone interact. energy: -0.239 local terms energy: -117.244704 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -310.855187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.855187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.896047 (E_RNA) where: Base-Base interactions energy: -205.708 where: short stacking energy: -104.712 Base-Backbone interact. energy: -0.112 local terms energy: -105.076220 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -307.210465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.210465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.568314 (E_RNA) where: Base-Base interactions energy: -200.734 where: short stacking energy: -104.300 Base-Backbone interact. energy: 0.304 local terms energy: -107.138039 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -25.865 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -317.001072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.001072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.461622 (E_RNA) where: Base-Base interactions energy: -216.687 where: short stacking energy: -101.891 Base-Backbone interact. energy: -0.062 local terms energy: -100.711997 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -25.408 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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -457.816690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.816690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.924089 (E_RNA) where: Base-Base interactions energy: -310.514 where: short stacking energy: -128.386 Base-Backbone interact. energy: -0.115 local terms energy: -147.295020 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -36.499 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: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -434.425915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.425915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.438569 (E_RNA) where: Base-Base interactions energy: -302.261 where: short stacking energy: -133.943 Base-Backbone interact. energy: 0.921 local terms energy: -133.098395 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -38.997 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: 13 Temperature: 1.000000 Total energy: -405.461747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.461747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.548951 (E_RNA) where: Base-Base interactions energy: -275.739 where: short stacking energy: -131.051 Base-Backbone interact. energy: -0.051 local terms energy: -129.758396 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -35.969 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: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -359.795694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.795694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.929805 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -115.690 Base-Backbone interact. energy: 0.566 local terms energy: -126.742049 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -420.840985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.840985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.842382 (E_RNA) where: Base-Base interactions energy: -281.428 where: short stacking energy: -126.549 Base-Backbone interact. energy: -1.145 local terms energy: -138.269703 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -31.652 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: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -335.138560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.138560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.170618 (E_RNA) where: Base-Base interactions energy: -211.472 where: short stacking energy: -107.781 Base-Backbone interact. energy: 1.597 local terms energy: -125.295041 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -325.658663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.658663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.776498 (E_RNA) where: Base-Base interactions energy: -215.852 where: short stacking energy: -102.868 Base-Backbone interact. energy: 0.429 local terms energy: -110.354108 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -27.845 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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -300.014290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.014290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.389603 (E_RNA) where: Base-Base interactions energy: -196.278 where: short stacking energy: -86.010 Base-Backbone interact. energy: -0.835 local terms energy: -104.276320 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -302.100932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.100932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.146131 (E_RNA) where: Base-Base interactions energy: -202.757 where: short stacking energy: -78.830 Base-Backbone interact. energy: 1.373 local terms energy: -100.762030 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -289.981742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.981742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.442223 (E_RNA) where: Base-Base interactions energy: -187.433 where: short stacking energy: -88.741 Base-Backbone interact. energy: -0.856 local terms energy: -102.152461 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -451.676945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.676945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.746720 (E_RNA) where: Base-Base interactions energy: -318.897 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.053 local terms energy: -132.796574 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -450.900810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.900810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.078810 (E_RNA) where: Base-Base interactions energy: -304.516 where: short stacking energy: -128.940 Base-Backbone interact. energy: -0.436 local terms energy: -146.127040 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -37.174 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: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -413.295714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.295714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.424678 (E_RNA) where: Base-Base interactions energy: -284.565 where: short stacking energy: -126.232 Base-Backbone interact. energy: 1.001 local terms energy: -129.860121 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -34.275 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: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -409.296129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.296129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.415101 (E_RNA) where: Base-Base interactions energy: -278.642 where: short stacking energy: -113.578 Base-Backbone interact. energy: -1.939 local terms energy: -128.834140 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -36.426 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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -398.603381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.603381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.816421 (E_RNA) where: Base-Base interactions energy: -274.125 where: short stacking energy: -111.747 Base-Backbone interact. energy: 0.559 local terms energy: -125.249963 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -323.174281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.174281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.657583 (E_RNA) where: Base-Base interactions energy: -219.074 where: short stacking energy: -110.127 Base-Backbone interact. energy: 3.105 local terms energy: -107.688541 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -25.216 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -332.862062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.862062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.489908 (E_RNA) where: Base-Base interactions energy: -232.343 where: short stacking energy: -105.935 Base-Backbone interact. energy: -1.014 local terms energy: -100.132621 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -25.593 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -306.286189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.286189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.395625 (E_RNA) where: Base-Base interactions energy: -199.390 where: short stacking energy: -92.363 Base-Backbone interact. energy: -0.604 local terms energy: -106.401143 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -23.420 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: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -332.559271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.559271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.033263 (E_RNA) where: Base-Base interactions energy: -232.418 where: short stacking energy: -110.638 Base-Backbone interact. energy: -0.393 local terms energy: -100.222255 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -25.355 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: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -291.879412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.879412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.437438 (E_RNA) where: Base-Base interactions energy: -191.280 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.742 local terms energy: -100.415511 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -18.092 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -442.236534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.236534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.440541 (E_RNA) where: Base-Base interactions energy: -305.255 where: short stacking energy: -138.755 Base-Backbone interact. energy: -1.523 local terms energy: -135.662059 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -417.205015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.205015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.550600 (E_RNA) where: Base-Base interactions energy: -295.414 where: short stacking energy: -128.947 Base-Backbone interact. energy: 0.180 local terms energy: -122.316793 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -442.809003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.809003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.809003 (E_RNA) where: Base-Base interactions energy: -314.380 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.101 local terms energy: -128.327836 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -418.416871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.416871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.471394 (E_RNA) where: Base-Base interactions energy: -294.182 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.711 local terms energy: -123.578632 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -38.063 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: 15 Temperature: 1.100000 Total energy: -400.924161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.924161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.231796 (E_RNA) where: Base-Base interactions energy: -269.894 where: short stacking energy: -106.562 Base-Backbone interact. energy: -0.987 local terms energy: -130.350607 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -375.121797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.121797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.312795 (E_RNA) where: Base-Base interactions energy: -249.734 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.528 local terms energy: -125.050690 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -26.867 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: 15 Temperature: 1.200000 Total energy: -350.505385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.505385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.544088 (E_RNA) where: Base-Base interactions energy: -234.081 where: short stacking energy: -96.944 Base-Backbone interact. energy: -1.146 local terms energy: -115.317545 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -308.748123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.748123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.967760 (E_RNA) where: Base-Base interactions energy: -196.274 where: short stacking energy: -94.525 Base-Backbone interact. energy: -0.049 local terms energy: -112.644573 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -318.144307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.144307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.302058 (E_RNA) where: Base-Base interactions energy: -220.643 where: short stacking energy: -87.154 Base-Backbone interact. energy: 0.016 local terms energy: -97.675402 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -322.253526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.253526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.015923 (E_RNA) where: Base-Base interactions energy: -237.283 where: short stacking energy: -95.691 Base-Backbone interact. energy: -0.129 local terms energy: -90.603785 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 5.762 (S_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: 16 Temperature: 0.900000 Total energy: -419.989629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.989629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.184509 (E_RNA) where: Base-Base interactions energy: -286.647 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.080 local terms energy: -133.457131 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -430.929169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.929169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.191424 (E_RNA) where: Base-Base interactions energy: -286.446 where: short stacking energy: -122.973 Base-Backbone interact. energy: -0.139 local terms energy: -144.606996 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -433.088326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.088326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.195234 (E_RNA) where: Base-Base interactions energy: -293.711 where: short stacking energy: -129.995 Base-Backbone interact. energy: -0.293 local terms energy: -139.191282 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -421.720045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.720045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.889851 (E_RNA) where: Base-Base interactions energy: -299.767 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.131 local terms energy: -121.992223 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -15.466 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: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -407.656833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.656833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.690932 (E_RNA) where: Base-Base interactions energy: -278.383 where: short stacking energy: -121.182 Base-Backbone interact. energy: 0.242 local terms energy: -129.550271 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -32.866 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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -375.168959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.520604 (E_RNA) where: Base-Base interactions energy: -251.383 where: short stacking energy: -117.101 Base-Backbone interact. energy: 0.613 local terms energy: -124.749846 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -316.084017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.084017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.118541 (E_RNA) where: Base-Base interactions energy: -200.967 where: short stacking energy: -90.579 Base-Backbone interact. energy: 0.540 local terms energy: -115.691073 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -24.169 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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -355.274514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.274514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.938575 (E_RNA) where: Base-Base interactions energy: -238.541 where: short stacking energy: -97.209 Base-Backbone interact. energy: -1.682 local terms energy: -115.715360 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -335.638129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.638129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.603204 (E_RNA) where: Base-Base interactions energy: -229.458 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.088 local terms energy: -107.056796 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -322.777635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.777635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.852320 (E_RNA) where: Base-Base interactions energy: -205.835 where: short stacking energy: -97.855 Base-Backbone interact. energy: -0.461 local terms energy: -116.555999 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -423.977378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.977378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.232931 (E_RNA) where: Base-Base interactions energy: -295.995 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.970 local terms energy: -127.268117 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -441.575918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.575918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.691841 (E_RNA) where: Base-Base interactions energy: -307.152 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.265 local terms energy: -134.274710 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -39.517 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -427.489699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.489699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.492400 (E_RNA) where: Base-Base interactions energy: -296.294 where: short stacking energy: -133.765 Base-Backbone interact. energy: -1.765 local terms energy: -129.433733 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -34.506 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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -432.480707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.480707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.561236 (E_RNA) where: Base-Base interactions energy: -299.008 where: short stacking energy: -130.229 Base-Backbone interact. energy: -0.043 local terms energy: -133.510143 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -39.118 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: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -415.629882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.629882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.797480 (E_RNA) where: Base-Base interactions energy: -292.644 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.269 local terms energy: -122.883819 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -391.877526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.083831 (E_RNA) where: Base-Base interactions energy: -276.830 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.194 local terms energy: -115.060107 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -32.148 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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -324.001401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.001401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.436617 (E_RNA) where: Base-Base interactions energy: -211.080 where: short stacking energy: -99.753 Base-Backbone interact. energy: -0.016 local terms energy: -113.340737 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -314.712112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.712112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.810032 (E_RNA) where: Base-Base interactions energy: -207.645 where: short stacking energy: -99.637 Base-Backbone interact. energy: 0.083 local terms energy: -107.248418 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -346.301756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.301756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.503240 (E_RNA) where: Base-Base interactions energy: -243.377 where: short stacking energy: -117.894 Base-Backbone interact. energy: -0.685 local terms energy: -102.441290 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -277.107059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.107059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.218714 (E_RNA) where: Base-Base interactions energy: -185.257 where: short stacking energy: -87.220 Base-Backbone interact. energy: 2.074 local terms energy: -94.036180 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -13.664 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -455.552577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.552577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.808184 (E_RNA) where: Base-Base interactions energy: -305.805 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.247 local terms energy: -149.756646 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -422.219507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.219507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.262932 (E_RNA) where: Base-Base interactions energy: -299.341 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.124 local terms energy: -122.798402 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -447.022376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.022376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.083250 (E_RNA) where: Base-Base interactions energy: -313.265 where: short stacking energy: -126.448 Base-Backbone interact. energy: -2.042 local terms energy: -131.776068 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -31.841 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -418.135324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.135324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.243920 (E_RNA) where: Base-Base interactions energy: -283.085 where: short stacking energy: -119.773 Base-Backbone interact. energy: -0.205 local terms energy: -134.953676 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -407.667264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.667264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.709795 (E_RNA) where: Base-Base interactions energy: -287.560 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.075 local terms energy: -120.074525 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -32.602 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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -393.129245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.129245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.181879 (E_RNA) where: Base-Base interactions energy: -279.802 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.599 local terms energy: -112.780876 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -31.657 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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -379.839309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.839309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.215955 (E_RNA) where: Base-Base interactions energy: -259.015 where: short stacking energy: -116.796 Base-Backbone interact. energy: -0.545 local terms energy: -120.655682 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -314.933192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.933192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.249586 (E_RNA) where: Base-Base interactions energy: -202.174 where: short stacking energy: -101.608 Base-Backbone interact. energy: -1.121 local terms energy: -111.954869 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -372.037714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.037714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.173404 (E_RNA) where: Base-Base interactions energy: -263.153 where: short stacking energy: -110.309 Base-Backbone interact. energy: -0.315 local terms energy: -108.705393 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -27.976 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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -327.045930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.045930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.092705 (E_RNA) where: Base-Base interactions energy: -224.260 where: short stacking energy: -102.356 Base-Backbone interact. energy: -0.314 local terms energy: -102.518957 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -458.886609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.886609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.926583 (E_RNA) where: Base-Base interactions energy: -316.345 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.209 local terms energy: -142.371791 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -442.991715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.991715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.091621 (E_RNA) where: Base-Base interactions energy: -304.115 where: short stacking energy: -132.075 Base-Backbone interact. energy: -0.113 local terms energy: -138.862857 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -404.995406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.995406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.057326 (E_RNA) where: Base-Base interactions energy: -290.808 where: short stacking energy: -126.142 Base-Backbone interact. energy: -0.014 local terms energy: -114.235506 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -421.916455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.916455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.028316 (E_RNA) where: Base-Base interactions energy: -287.403 where: short stacking energy: -128.886 Base-Backbone interact. energy: -0.151 local terms energy: -134.473964 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -402.798805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.798805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.924097 (E_RNA) where: Base-Base interactions energy: -278.913 where: short stacking energy: -135.235 Base-Backbone interact. energy: 0.233 local terms energy: -124.243476 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -32.668 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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -378.694499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.694499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.941503 (E_RNA) where: Base-Base interactions energy: -271.503 where: short stacking energy: -116.771 Base-Backbone interact. energy: 2.151 local terms energy: -109.589311 where: bonds (distance) C4'-P energy: -7.964 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -372.287739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.287739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667211 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -118.186 Base-Backbone interact. energy: -0.564 local terms energy: -116.710588 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -383.295381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.295381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.507091 (E_RNA) where: Base-Base interactions energy: -268.231 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.843 local terms energy: -114.432833 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -31.326 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: 19 Temperature: 1.300000 Total energy: -302.898915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.898915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.577687 (E_RNA) where: Base-Base interactions energy: -198.881 where: short stacking energy: -95.169 Base-Backbone interact. energy: -1.925 local terms energy: -102.771550 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -21.251 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -308.316572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.316572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.464216 (E_RNA) where: Base-Base interactions energy: -194.599 where: short stacking energy: -96.719 Base-Backbone interact. energy: -0.124 local terms energy: -113.741788 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -27.282 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: 20 Temperature: 0.900000 Total energy: -457.482596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.482596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.533999 (E_RNA) where: Base-Base interactions energy: -325.523 where: short stacking energy: -144.837 Base-Backbone interact. energy: -0.077 local terms energy: -131.933588 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -442.185480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.185480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.224469 (E_RNA) where: Base-Base interactions energy: -304.588 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.183 local terms energy: -137.452657 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -429.787826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.787826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.867993 (E_RNA) where: Base-Base interactions energy: -291.676 where: short stacking energy: -120.917 Base-Backbone interact. energy: -1.404 local terms energy: -136.788293 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -32.905 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: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -390.551687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.551687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.227777 (E_RNA) where: Base-Base interactions energy: -266.385 where: short stacking energy: -129.559 Base-Backbone interact. energy: -0.080 local terms energy: -124.763237 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -398.852717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.852717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.992876 (E_RNA) where: Base-Base interactions energy: -264.142 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.565 local terms energy: -134.286080 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -395.475451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.475451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.647154 (E_RNA) where: Base-Base interactions energy: -282.219 where: short stacking energy: -118.134 Base-Backbone interact. energy: 0.362 local terms energy: -113.789559 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -29.445 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: 20 Temperature: 1.200000 Total energy: -395.909707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.909707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.016159 (E_RNA) where: Base-Base interactions energy: -276.605 where: short stacking energy: -121.589 Base-Backbone interact. energy: 0.469 local terms energy: -119.880342 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -322.582660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.582660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.129259 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.125 local terms energy: -106.809195 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -324.817655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.817655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.143342 (E_RNA) where: Base-Base interactions energy: -218.814 where: short stacking energy: -90.050 Base-Backbone interact. energy: -0.162 local terms energy: -106.166602 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -20.373 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: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -282.578929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.578929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.810799 (E_RNA) where: Base-Base interactions energy: -183.529 where: short stacking energy: -83.701 Base-Backbone interact. energy: -0.180 local terms energy: -99.102325 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -19.940 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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -444.529870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.529870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.660388 (E_RNA) where: Base-Base interactions energy: -305.342 where: short stacking energy: -127.122 Base-Backbone interact. energy: -1.289 local terms energy: -138.029412 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -444.160614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.160614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.176091 (E_RNA) where: Base-Base interactions energy: -300.140 where: short stacking energy: -128.059 Base-Backbone interact. energy: -0.337 local terms energy: -143.698440 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -38.530 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -432.438347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.438347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.514448 (E_RNA) where: Base-Base interactions energy: -299.030 where: short stacking energy: -132.842 Base-Backbone interact. energy: -0.701 local terms energy: -132.783378 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -399.791113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.791113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.120184 (E_RNA) where: Base-Base interactions energy: -258.172 where: short stacking energy: -132.063 Base-Backbone interact. energy: -0.273 local terms energy: -141.675189 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -38.436 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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -383.876807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.876807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.216022 (E_RNA) where: Base-Base interactions energy: -251.969 where: short stacking energy: -121.568 Base-Backbone interact. energy: -1.965 local terms energy: -130.281548 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -410.851138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.851138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.041503 (E_RNA) where: Base-Base interactions energy: -290.715 where: short stacking energy: -143.409 Base-Backbone interact. energy: 0.189 local terms energy: -120.515206 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -37.490 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: 21 Temperature: 1.200000 Total energy: -392.612099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.612099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.215390 (E_RNA) where: Base-Base interactions energy: -276.514 where: short stacking energy: -103.869 Base-Backbone interact. energy: -0.585 local terms energy: -116.115916 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -22.345 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -364.632757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.632757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.792757 (E_RNA) where: Base-Base interactions energy: -249.048 where: short stacking energy: -100.252 Base-Backbone interact. energy: -0.490 local terms energy: -115.255109 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -26.596 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: 21 Temperature: 1.300000 Total energy: -314.808007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.808007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.436630 (E_RNA) where: Base-Base interactions energy: -210.985 where: short stacking energy: -96.453 Base-Backbone interact. energy: -1.119 local terms energy: -103.333415 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -22.874 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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -304.416242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.416242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.790628 (E_RNA) where: Base-Base interactions energy: -207.248 where: short stacking energy: -96.083 Base-Backbone interact. energy: 0.512 local terms energy: -98.053837 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -447.468513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.468513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.497368 (E_RNA) where: Base-Base interactions energy: -307.683 where: short stacking energy: -131.935 Base-Backbone interact. energy: -0.477 local terms energy: -139.337417 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -36.858 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -440.311134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.311134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.368498 (E_RNA) where: Base-Base interactions energy: -315.475 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.530 local terms energy: -124.362762 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -30.675 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -429.593967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.593967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.754302 (E_RNA) where: Base-Base interactions energy: -298.549 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.242 local terms energy: -130.962686 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -419.401442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.401442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.442395 (E_RNA) where: Base-Base interactions energy: -288.014 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.245 local terms energy: -131.184102 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -425.344910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.344910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.770225 (E_RNA) where: Base-Base interactions energy: -284.945 where: short stacking energy: -136.094 Base-Backbone interact. energy: -0.677 local terms energy: -140.148955 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -376.996101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.996101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.436396 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -106.923 Base-Backbone interact. energy: -1.071 local terms energy: -119.132427 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -360.616461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.616461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.815127 (E_RNA) where: Base-Base interactions energy: -241.918 where: short stacking energy: -113.560 Base-Backbone interact. energy: -0.372 local terms energy: -118.525527 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -386.666424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.666424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.798653 (E_RNA) where: Base-Base interactions energy: -273.030 where: short stacking energy: -114.802 Base-Backbone interact. energy: -1.104 local terms energy: -112.664552 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -23.359 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: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -337.290515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.290515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.309800 (E_RNA) where: Base-Base interactions energy: -225.011 where: short stacking energy: -85.246 Base-Backbone interact. energy: -0.612 local terms energy: -111.687123 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -25.710 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: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -294.737629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.737629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.761740 (E_RNA) where: Base-Base interactions energy: -186.124 where: short stacking energy: -87.560 Base-Backbone interact. energy: -0.201 local terms energy: -108.437209 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -24.881 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: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -456.380014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.380014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.522334 (E_RNA) where: Base-Base interactions energy: -310.133 where: short stacking energy: -143.225 Base-Backbone interact. energy: -0.434 local terms energy: -145.955347 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -431.703529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.703529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.966638 (E_RNA) where: Base-Base interactions energy: -291.815 where: short stacking energy: -143.947 Base-Backbone interact. energy: -0.065 local terms energy: -140.086534 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -426.606242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.606242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.852420 (E_RNA) where: Base-Base interactions energy: -285.057 where: short stacking energy: -134.153 Base-Backbone interact. energy: -0.413 local terms energy: -141.382440 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -430.405414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.405414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.570603 (E_RNA) where: Base-Base interactions energy: -302.675 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.249 local terms energy: -127.646331 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -409.222170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.222170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.518304 (E_RNA) where: Base-Base interactions energy: -284.053 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.595 local terms energy: -124.870328 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -402.489356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.489356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.494109 (E_RNA) where: Base-Base interactions energy: -284.807 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.281 local terms energy: -117.406687 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -31.852 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: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -357.884363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.884363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.104842 (E_RNA) where: Base-Base interactions energy: -245.398 where: short stacking energy: -99.827 Base-Backbone interact. energy: -0.104 local terms energy: -112.603002 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -377.844188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.844188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.941268 (E_RNA) where: Base-Base interactions energy: -262.329 where: short stacking energy: -107.971 Base-Backbone interact. energy: -0.969 local terms energy: -114.643455 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -383.607228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.607228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.804807 (E_RNA) where: Base-Base interactions energy: -254.088 where: short stacking energy: -111.996 Base-Backbone interact. energy: -1.062 local terms energy: -128.654074 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -37.621 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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -291.125131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.125131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.650562 (E_RNA) where: Base-Base interactions energy: -198.927 where: short stacking energy: -97.724 Base-Backbone interact. energy: -0.666 local terms energy: -92.057812 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -447.963988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.963988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.640231 (E_RNA) where: Base-Base interactions energy: -308.176 where: short stacking energy: -126.034 Base-Backbone interact. energy: -0.005 local terms energy: -140.458983 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -441.991912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.991912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.991912 (E_RNA) where: Base-Base interactions energy: -298.297 where: short stacking energy: -132.227 Base-Backbone interact. energy: -0.433 local terms energy: -143.261140 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -40.822 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: 24 Temperature: 1.000000 Total energy: -443.242190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.242190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.278184 (E_RNA) where: Base-Base interactions energy: -298.716 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.621 local terms energy: -143.941341 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -41.059 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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -417.901236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.901236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.901236 (E_RNA) where: Base-Base interactions energy: -276.579 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.026 local terms energy: -141.296062 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -37.529 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: 24 Temperature: 1.100000 Total energy: -422.219246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.219246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.248954 (E_RNA) where: Base-Base interactions energy: -289.188 where: short stacking energy: -134.045 Base-Backbone interact. energy: -0.067 local terms energy: -132.993288 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -37.316 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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -407.224022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.224022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.291763 (E_RNA) where: Base-Base interactions energy: -275.155 where: short stacking energy: -126.546 Base-Backbone interact. energy: -0.393 local terms energy: -131.744355 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -29.929 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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -403.395076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.395076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.669546 (E_RNA) where: Base-Base interactions energy: -269.853 where: short stacking energy: -119.219 Base-Backbone interact. energy: 0.142 local terms energy: -133.958597 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -380.121991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.121991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.279779 (E_RNA) where: Base-Base interactions energy: -261.071 where: short stacking energy: -121.669 Base-Backbone interact. energy: -0.071 local terms energy: -119.137059 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -376.540734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.540734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.630633 (E_RNA) where: Base-Base interactions energy: -259.034 where: short stacking energy: -104.023 Base-Backbone interact. energy: -0.668 local terms energy: -116.928571 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -30.868 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: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -306.735741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.735741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.930808 (E_RNA) where: Base-Base interactions energy: -208.352 where: short stacking energy: -101.143 Base-Backbone interact. energy: 0.155 local terms energy: -98.733366 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -25.696 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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -446.207197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.207197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.417540 (E_RNA) where: Base-Base interactions energy: -309.986 where: short stacking energy: -133.597 Base-Backbone interact. energy: -1.034 local terms energy: -135.398040 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -454.973109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.973109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.005397 (E_RNA) where: Base-Base interactions energy: -313.417 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.203 local terms energy: -141.385770 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -42.956 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: 25 Temperature: 1.000000 Total energy: -423.463034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.463034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.500308 (E_RNA) where: Base-Base interactions energy: -289.725 where: short stacking energy: -127.307 Base-Backbone interact. energy: -0.965 local terms energy: -132.810291 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -434.336514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.336514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.340542 (E_RNA) where: Base-Base interactions energy: -296.011 where: short stacking energy: -131.590 Base-Backbone interact. energy: -0.227 local terms energy: -138.102168 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -36.924 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: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -412.415101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.415101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.498392 (E_RNA) where: Base-Base interactions energy: -284.759 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.318 local terms energy: -127.421372 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -29.694 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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -391.800083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.800083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.810559 (E_RNA) where: Base-Base interactions energy: -272.031 where: short stacking energy: -111.295 Base-Backbone interact. energy: -0.022 local terms energy: -119.757734 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -412.676842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.676842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.049367 (E_RNA) where: Base-Base interactions energy: -294.751 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.084 local terms energy: -118.213480 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -398.969876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.969876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.174233 (E_RNA) where: Base-Base interactions energy: -278.817 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.403 local terms energy: -119.954545 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -379.748874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.748874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.051800 (E_RNA) where: Base-Base interactions energy: -256.279 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.282 local terms energy: -123.491736 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -287.933285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.933285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.056465 (E_RNA) where: Base-Base interactions energy: -187.914 where: short stacking energy: -82.875 Base-Backbone interact. energy: 1.136 local terms energy: -101.277603 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -13.157 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: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -461.092570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.092570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.092570 (E_RNA) where: Base-Base interactions energy: -314.947 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.291 local terms energy: -145.853902 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -39.672 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -449.623265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.623265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.822392 (E_RNA) where: Base-Base interactions energy: -316.421 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.553 local terms energy: -132.847517 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -433.518190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.518190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.566392 (E_RNA) where: Base-Base interactions energy: -294.825 where: short stacking energy: -126.223 Base-Backbone interact. energy: -1.102 local terms energy: -137.639591 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -414.767074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.767074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.810290 (E_RNA) where: Base-Base interactions energy: -282.369 where: short stacking energy: -123.394 Base-Backbone interact. energy: -0.905 local terms energy: -131.536799 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -401.852475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.852475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.931700 (E_RNA) where: Base-Base interactions energy: -272.786 where: short stacking energy: -105.889 Base-Backbone interact. energy: -0.060 local terms energy: -129.085730 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -372.989031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.989031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.171794 (E_RNA) where: Base-Base interactions energy: -248.774 where: short stacking energy: -105.031 Base-Backbone interact. energy: -0.725 local terms energy: -123.673034 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -24.556 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -401.447432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.447432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.475110 (E_RNA) where: Base-Base interactions energy: -280.715 where: short stacking energy: -121.941 Base-Backbone interact. energy: -0.065 local terms energy: -120.694337 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -391.138967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.138967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.193340 (E_RNA) where: Base-Base interactions energy: -263.134 where: short stacking energy: -121.902 Base-Backbone interact. energy: -0.091 local terms energy: -127.968237 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -382.360084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.360084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.446407 (E_RNA) where: Base-Base interactions energy: -263.246 where: short stacking energy: -116.006 Base-Backbone interact. energy: -0.727 local terms energy: -118.474095 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -284.425679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.425679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.496783 (E_RNA) where: Base-Base interactions energy: -178.498 where: short stacking energy: -84.116 Base-Backbone interact. energy: -0.044 local terms energy: -105.955091 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -461.190994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.190994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.286238 (E_RNA) where: Base-Base interactions energy: -312.413 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.651 local terms energy: -148.222486 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -441.024000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.024000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131159 (E_RNA) where: Base-Base interactions energy: -301.163 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.409 local terms energy: -139.559350 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -438.311490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.311490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.396514 (E_RNA) where: Base-Base interactions energy: -301.917 where: short stacking energy: -113.678 Base-Backbone interact. energy: -0.196 local terms energy: -136.284154 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -31.625 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -409.550054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.550054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.564559 (E_RNA) where: Base-Base interactions energy: -287.848 where: short stacking energy: -121.325 Base-Backbone interact. energy: -0.482 local terms energy: -121.234764 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -35.886 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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -412.937041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.937041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.997503 (E_RNA) where: Base-Base interactions energy: -279.797 where: short stacking energy: -113.490 Base-Backbone interact. energy: -0.022 local terms energy: -133.178080 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -390.207214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.207214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.323938 (E_RNA) where: Base-Base interactions energy: -267.000 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.493 local terms energy: -122.831192 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -33.077 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -365.898818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.898818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.549581 (E_RNA) where: Base-Base interactions energy: -247.552 where: short stacking energy: -110.641 Base-Backbone interact. energy: -1.440 local terms energy: -117.557364 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -362.077031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.077031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.086338 (E_RNA) where: Base-Base interactions energy: -237.833 where: short stacking energy: -100.776 Base-Backbone interact. energy: -0.186 local terms energy: -124.067910 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -388.553847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.553847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.662201 (E_RNA) where: Base-Base interactions energy: -286.305 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.129 local terms energy: -102.228560 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -11.674 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -302.932970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.932970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.260384 (E_RNA) where: Base-Base interactions energy: -205.938 where: short stacking energy: -105.661 Base-Backbone interact. energy: -0.065 local terms energy: -97.256640 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -24.647 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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -459.393806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.393806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.452238 (E_RNA) where: Base-Base interactions energy: -316.131 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.008 local terms energy: -143.313191 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -444.120466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.120466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.127107 (E_RNA) where: Base-Base interactions energy: -306.379 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.295 local terms energy: -137.453249 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -42.747 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -419.815350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.815350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.868024 (E_RNA) where: Base-Base interactions energy: -287.332 where: short stacking energy: -129.451 Base-Backbone interact. energy: -0.868 local terms energy: -131.667852 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -420.756704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.756704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.893395 (E_RNA) where: Base-Base interactions energy: -288.333 where: short stacking energy: -118.561 Base-Backbone interact. energy: -1.112 local terms energy: -131.447713 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -30.703 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -404.742696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.742696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.907271 (E_RNA) where: Base-Base interactions energy: -285.519 where: short stacking energy: -115.470 Base-Backbone interact. energy: -0.023 local terms energy: -119.365048 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -418.792863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.792863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.866322 (E_RNA) where: Base-Base interactions energy: -292.149 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.004 local terms energy: -126.712764 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -397.287912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.287912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.789213 (E_RNA) where: Base-Base interactions energy: -267.768 where: short stacking energy: -110.062 Base-Backbone interact. energy: 0.837 local terms energy: -130.857939 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -37.904 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -356.508518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.508518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.160862 (E_RNA) where: Base-Base interactions energy: -239.754 where: short stacking energy: -108.151 Base-Backbone interact. energy: -1.642 local terms energy: -115.764051 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -394.789711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.789711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.033574 (E_RNA) where: Base-Base interactions energy: -270.693 where: short stacking energy: -117.542 Base-Backbone interact. energy: 0.461 local terms energy: -124.801226 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -317.911324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.911324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.985822 (E_RNA) where: Base-Base interactions energy: -208.512 where: short stacking energy: -103.531 Base-Backbone interact. energy: -0.800 local terms energy: -108.673810 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -455.534348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.534348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.586594 (E_RNA) where: Base-Base interactions energy: -310.049 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.012 local terms energy: -145.525794 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -38.899 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: 29 Temperature: 0.950000 Total energy: -447.098229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.098229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.200200 (E_RNA) where: Base-Base interactions energy: -306.865 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.608 local terms energy: -139.726988 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -423.544008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.544008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.633359 (E_RNA) where: Base-Base interactions energy: -296.932 where: short stacking energy: -125.799 Base-Backbone interact. energy: -0.326 local terms energy: -126.375930 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -31.100 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: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -409.737614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.737614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.953642 (E_RNA) where: Base-Base interactions energy: -279.574 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.126 local terms energy: -130.253381 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -392.697855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.697855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.869657 (E_RNA) where: Base-Base interactions energy: -275.369 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.302 local terms energy: -117.198436 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -24.318 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: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -414.844515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.844515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.940280 (E_RNA) where: Base-Base interactions energy: -291.149 where: short stacking energy: -117.270 Base-Backbone interact. energy: -0.300 local terms energy: -123.491569 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -33.355 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: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -400.149271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.149271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.580852 (E_RNA) where: Base-Base interactions energy: -272.481 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.572 local terms energy: -127.527989 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -31.445 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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -326.169547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.169547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.189981 (E_RNA) where: Base-Base interactions energy: -227.930 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.115 local terms energy: -98.145664 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -22.575 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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -377.134851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.134851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.161073 (E_RNA) where: Base-Base interactions energy: -264.133 where: short stacking energy: -102.106 Base-Backbone interact. energy: -0.769 local terms energy: -112.259342 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -317.099395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.099395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.103445 (E_RNA) where: Base-Base interactions energy: -208.621 where: short stacking energy: -94.837 Base-Backbone interact. energy: 0.311 local terms energy: -108.792644 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -24.061 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: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -451.302850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.302850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.302850 (E_RNA) where: Base-Base interactions energy: -301.319 where: short stacking energy: -141.863 Base-Backbone interact. energy: -0.087 local terms energy: -149.896219 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -41.803 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: 30 Temperature: 0.950000 Total energy: -441.236191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.236191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.337134 (E_RNA) where: Base-Base interactions energy: -305.360 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.057 local terms energy: -135.920290 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -39.778 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -431.339474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.339474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.339474 (E_RNA) where: Base-Base interactions energy: -298.031 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.735 local terms energy: -132.573594 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -32.809 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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -419.527536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.527536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.625749 (E_RNA) where: Base-Base interactions energy: -289.377 where: short stacking energy: -121.151 Base-Backbone interact. energy: -0.225 local terms energy: -130.023630 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -419.636283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.636283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.780246 (E_RNA) where: Base-Base interactions energy: -296.381 where: short stacking energy: -117.737 Base-Backbone interact. energy: -0.228 local terms energy: -123.172175 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -36.090 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -392.168499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.168499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.389468 (E_RNA) where: Base-Base interactions energy: -273.037 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.202 local terms energy: -119.150582 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -31.772 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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -348.586690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.586690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.684379 (E_RNA) where: Base-Base interactions energy: -228.093 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.205 local terms energy: -120.386159 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -385.588618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.588618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.103875 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -117.976 Base-Backbone interact. energy: -0.383 local terms energy: -116.873179 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -342.878519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.878519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.921169 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -97.363 Base-Backbone interact. energy: 0.174 local terms energy: -97.596130 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -16.780 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: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -302.710075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.710075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.908841 (E_RNA) where: Base-Base interactions energy: -196.521 where: short stacking energy: -94.075 Base-Backbone interact. energy: 0.236 local terms energy: -106.623876 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -446.962570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.962570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.962570 (E_RNA) where: Base-Base interactions energy: -305.017 where: short stacking energy: -134.187 Base-Backbone interact. energy: -0.803 local terms energy: -141.142505 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -37.800 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: 31 Temperature: 0.950000 Total energy: -447.937426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.937426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.018616 (E_RNA) where: Base-Base interactions energy: -315.695 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.455 local terms energy: -131.868617 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -38.675 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -426.677565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.677565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.750491 (E_RNA) where: Base-Base interactions energy: -294.713 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.361 local terms energy: -131.676577 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -437.986836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.986836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.022991 (E_RNA) where: Base-Base interactions energy: -303.510 where: short stacking energy: -126.287 Base-Backbone interact. energy: -0.971 local terms energy: -133.541983 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -417.995287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.995287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.050295 (E_RNA) where: Base-Base interactions energy: -283.997 where: short stacking energy: -120.124 Base-Backbone interact. energy: -0.120 local terms energy: -133.933231 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -384.225449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.225449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.313791 (E_RNA) where: Base-Base interactions energy: -264.007 where: short stacking energy: -124.243 Base-Backbone interact. energy: -0.450 local terms energy: -119.856974 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -389.451541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.451541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.137585 (E_RNA) where: Base-Base interactions energy: -260.239 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.516 local terms energy: -129.382827 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -327.925309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.925309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.415229 (E_RNA) where: Base-Base interactions energy: -214.960 where: short stacking energy: -91.492 Base-Backbone interact. energy: -0.261 local terms energy: -113.194496 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -380.750880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.750880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.904236 (E_RNA) where: Base-Base interactions energy: -272.459 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.339 local terms energy: -108.106856 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -31.843 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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -296.934296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.934296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.357931 (E_RNA) where: Base-Base interactions energy: -195.982 where: short stacking energy: -86.213 Base-Backbone interact. energy: 2.191 local terms energy: -103.567681 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -448.797175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.797175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.878957 (E_RNA) where: Base-Base interactions energy: -306.775 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.009 local terms energy: -142.095097 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -39.614 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: 32 Temperature: 0.950000 Total energy: -444.583666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.583666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.169761 (E_RNA) where: Base-Base interactions energy: -318.958 where: short stacking energy: -125.530 Base-Backbone interact. energy: -0.107 local terms energy: -126.104833 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -37.143 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: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -433.473926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.473926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.499917 (E_RNA) where: Base-Base interactions energy: -291.625 where: short stacking energy: -128.499 Base-Backbone interact. energy: -0.398 local terms energy: -141.476495 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -413.009253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.009253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.225600 (E_RNA) where: Base-Base interactions energy: -279.002 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.197 local terms energy: -134.026864 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -405.481099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.481099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.016038 (E_RNA) where: Base-Base interactions energy: -279.385 where: short stacking energy: -121.041 Base-Backbone interact. energy: -1.714 local terms energy: -124.917463 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -401.243817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.243817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.390810 (E_RNA) where: Base-Base interactions energy: -278.381 where: short stacking energy: -128.364 Base-Backbone interact. energy: -0.005 local terms energy: -123.004318 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -36.069 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -396.802644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.802644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.925681 (E_RNA) where: Base-Base interactions energy: -280.400 where: short stacking energy: -116.500 Base-Backbone interact. energy: 0.441 local terms energy: -116.966696 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -361.612645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.612645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.657423 (E_RNA) where: Base-Base interactions energy: -249.813 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.654 local terms energy: -111.190989 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -305.386582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.386582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.914062 (E_RNA) where: Base-Base interactions energy: -211.602 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.323 local terms energy: -93.988669 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -16.534 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: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -342.421272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.421272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.540578 (E_RNA) where: Base-Base interactions energy: -238.525 where: short stacking energy: -102.264 Base-Backbone interact. energy: -1.363 local terms energy: -102.652648 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -29.103 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: 33 Temperature: 0.900000 Total energy: -450.396125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.396125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.560942 (E_RNA) where: Base-Base interactions energy: -303.174 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.124 local terms energy: -147.263590 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -446.188704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.188704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.198185 (E_RNA) where: Base-Base interactions energy: -301.410 where: short stacking energy: -130.663 Base-Backbone interact. energy: -1.001 local terms energy: -143.787723 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -36.992 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: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -429.459243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.459243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.505404 (E_RNA) where: Base-Base interactions energy: -296.910 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.389 local terms energy: -132.206432 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -35.428 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -412.451974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.451974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.741668 (E_RNA) where: Base-Base interactions energy: -274.198 where: short stacking energy: -130.621 Base-Backbone interact. energy: 0.640 local terms energy: -139.183593 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -38.948 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -400.852041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.852041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.055535 (E_RNA) where: Base-Base interactions energy: -273.151 where: short stacking energy: -113.048 Base-Backbone interact. energy: 0.823 local terms energy: -128.727499 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -403.731128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.731128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.883112 (E_RNA) where: Base-Base interactions energy: -287.625 where: short stacking energy: -125.686 Base-Backbone interact. energy: 0.681 local terms energy: -116.939612 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -35.339 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: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -390.218293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.218293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.545579 (E_RNA) where: Base-Base interactions energy: -273.580 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.022 local terms energy: -116.943585 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -31.981 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: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -384.105633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.105633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.106910 (E_RNA) where: Base-Base interactions energy: -262.152 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.137 local terms energy: -121.818241 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -31.800 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -316.729859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.729859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.940507 (E_RNA) where: Base-Base interactions energy: -200.368 where: short stacking energy: -70.714 Base-Backbone interact. energy: -0.470 local terms energy: -116.102539 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -337.276703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.276703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.449456 (E_RNA) where: Base-Base interactions energy: -222.343 where: short stacking energy: -93.404 Base-Backbone interact. energy: -0.296 local terms energy: -114.811065 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -27.687 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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -451.560990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.560990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.760527 (E_RNA) where: Base-Base interactions energy: -314.727 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.426 local terms energy: -136.607242 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -38.085 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -447.651740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.651740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.709467 (E_RNA) where: Base-Base interactions energy: -307.345 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.228 local terms energy: -140.136507 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -430.741970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.741970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.286309 (E_RNA) where: Base-Base interactions energy: -296.287 where: short stacking energy: -147.436 Base-Backbone interact. energy: -1.439 local terms energy: -133.560464 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -37.221 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -412.596979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.596979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.839154 (E_RNA) where: Base-Base interactions energy: -289.118 where: short stacking energy: -124.563 Base-Backbone interact. energy: -0.247 local terms energy: -124.474549 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -411.142885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.142885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.430013 (E_RNA) where: Base-Base interactions energy: -276.488 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.011 local terms energy: -134.931033 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -405.701695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.701695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.991214 (E_RNA) where: Base-Base interactions energy: -289.333 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.355 local terms energy: -116.303139 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -395.270653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.270653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.392640 (E_RNA) where: Base-Base interactions energy: -279.591 where: short stacking energy: -117.525 Base-Backbone interact. energy: 0.043 local terms energy: -115.844612 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -376.189659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.189659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.503596 (E_RNA) where: Base-Base interactions energy: -262.181 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.382 local terms energy: -113.940904 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -27.970 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: 34 Temperature: 1.300000 Total energy: -295.052890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.052890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.408419 (E_RNA) where: Base-Base interactions energy: -182.064 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.196 local terms energy: -113.149121 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -291.112797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.112797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.215909 (E_RNA) where: Base-Base interactions energy: -192.675 where: short stacking energy: -92.323 Base-Backbone interact. energy: -1.874 local terms energy: -96.667112 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -21.318 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: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -464.045554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.045554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.045554 (E_RNA) where: Base-Base interactions energy: -310.883 where: short stacking energy: -136.470 Base-Backbone interact. energy: 0.150 local terms energy: -153.312368 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -42.031 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: 35 Temperature: 0.950000 Total energy: -441.930947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.930947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.061472 (E_RNA) where: Base-Base interactions energy: -302.655 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.123 local terms energy: -139.283545 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -41.771 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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -429.045729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.045729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.264402 (E_RNA) where: Base-Base interactions energy: -298.900 where: short stacking energy: -128.648 Base-Backbone interact. energy: -0.343 local terms energy: -130.021051 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -33.554 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: 35 Temperature: 1.050000 Total energy: -419.806317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.806317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.865439 (E_RNA) where: Base-Base interactions energy: -277.847 where: short stacking energy: -113.898 Base-Backbone interact. energy: -0.048 local terms energy: -141.970536 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -392.546456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.546456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.892822 (E_RNA) where: Base-Base interactions energy: -277.538 where: short stacking energy: -127.608 Base-Backbone interact. energy: -0.756 local terms energy: -114.598050 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -31.687 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: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -386.184913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.184913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.515337 (E_RNA) where: Base-Base interactions energy: -263.399 where: short stacking energy: -111.893 Base-Backbone interact. energy: -0.371 local terms energy: -122.744756 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -397.068367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.068367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.078550 (E_RNA) where: Base-Base interactions energy: -262.571 where: short stacking energy: -102.886 Base-Backbone interact. energy: -0.644 local terms energy: -133.863549 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -373.201432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.201432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.371774 (E_RNA) where: Base-Base interactions energy: -269.279 where: short stacking energy: -104.983 Base-Backbone interact. energy: 0.616 local terms energy: -104.708647 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -26.210 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: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -293.062423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.062423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.199114 (E_RNA) where: Base-Base interactions energy: -192.443 where: short stacking energy: -85.163 Base-Backbone interact. energy: 0.486 local terms energy: -101.241943 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -301.814242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.814242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.986583 (E_RNA) where: Base-Base interactions energy: -187.954 where: short stacking energy: -91.963 Base-Backbone interact. energy: -0.004 local terms energy: -114.027992 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -25.268 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: 36 Temperature: 0.900000 Total energy: -459.453441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.453441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.507439 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.328 local terms energy: -140.858841 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -40.233 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: 36 Temperature: 0.950000 Total energy: -453.269520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.269520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.269882 (E_RNA) where: Base-Base interactions energy: -307.103 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.409 local terms energy: -145.758736 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -412.105902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.105902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.416451 (E_RNA) where: Base-Base interactions energy: -283.810 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.265 local terms energy: -128.341685 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -34.751 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: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -430.019314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.019314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.113223 (E_RNA) where: Base-Base interactions energy: -296.716 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.420 local terms energy: -132.976830 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -413.027787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.027787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.167161 (E_RNA) where: Base-Base interactions energy: -293.055 where: short stacking energy: -124.366 Base-Backbone interact. energy: -0.259 local terms energy: -119.853161 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -409.781017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.781017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.031847 (E_RNA) where: Base-Base interactions energy: -283.523 where: short stacking energy: -129.607 Base-Backbone interact. energy: 1.610 local terms energy: -128.119750 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -381.776819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.776819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.861250 (E_RNA) where: Base-Base interactions energy: -264.212 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.743 local terms energy: -116.906933 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -372.946616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.946616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.372141 (E_RNA) where: Base-Base interactions energy: -245.459 where: short stacking energy: -96.635 Base-Backbone interact. energy: -0.093 local terms energy: -127.819637 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -321.365197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.365197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.470618 (E_RNA) where: Base-Base interactions energy: -223.405 where: short stacking energy: -92.693 Base-Backbone interact. energy: -0.067 local terms energy: -97.998062 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -19.835 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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -274.466100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.466100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.724396 (E_RNA) where: Base-Base interactions energy: -172.963 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.441 local terms energy: -101.320125 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -464.063335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.063335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.121507 (E_RNA) where: Base-Base interactions energy: -316.477 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.811 local terms energy: -146.833312 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -455.492813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.492813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.638585 (E_RNA) where: Base-Base interactions energy: -304.605 where: short stacking energy: -141.119 Base-Backbone interact. energy: -1.396 local terms energy: -149.637657 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -408.385917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.385917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.472664 (E_RNA) where: Base-Base interactions energy: -276.157 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.367 local terms energy: -131.948408 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -424.966821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.966821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.126328 (E_RNA) where: Base-Base interactions energy: -290.620 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.066 local terms energy: -134.440468 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -34.943 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: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -421.263608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.263608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.263608 (E_RNA) where: Base-Base interactions energy: -286.236 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.195 local terms energy: -134.832523 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -418.204672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.204672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.312098 (E_RNA) where: Base-Base interactions energy: -285.376 where: short stacking energy: -131.190 Base-Backbone interact. energy: -1.021 local terms energy: -131.915057 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -390.896541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.896541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.107783 (E_RNA) where: Base-Base interactions energy: -272.298 where: short stacking energy: -115.235 Base-Backbone interact. energy: -0.190 local terms energy: -118.619945 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -374.699136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.699136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.965029 (E_RNA) where: Base-Base interactions energy: -259.950 where: short stacking energy: -113.806 Base-Backbone interact. energy: -0.398 local terms energy: -114.616735 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -297.515243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.515243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.677816 (E_RNA) where: Base-Base interactions energy: -209.225 where: short stacking energy: -95.310 Base-Backbone interact. energy: -0.005 local terms energy: -88.448237 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -18.176 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: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -280.155172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.155172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.709805 (E_RNA) where: Base-Base interactions energy: -190.565 where: short stacking energy: -87.230 Base-Backbone interact. energy: -0.101 local terms energy: -90.043605 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -459.171804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.171804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.278757 (E_RNA) where: Base-Base interactions energy: -319.423 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.001 local terms energy: -139.854967 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -40.690 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -452.363833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.363833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.399157 (E_RNA) where: Base-Base interactions energy: -307.038 where: short stacking energy: -139.158 Base-Backbone interact. energy: -0.014 local terms energy: -145.347194 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -435.436515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.436515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.451619 (E_RNA) where: Base-Base interactions energy: -297.779 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.013 local terms energy: -137.660586 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -418.309512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.309512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.344696 (E_RNA) where: Base-Base interactions energy: -291.271 where: short stacking energy: -124.684 Base-Backbone interact. energy: -1.404 local terms energy: -125.669783 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -412.004700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.004700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.207010 (E_RNA) where: Base-Base interactions energy: -294.033 where: short stacking energy: -131.291 Base-Backbone interact. energy: -0.083 local terms energy: -118.091022 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -410.189535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.189535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.510419 (E_RNA) where: Base-Base interactions energy: -276.195 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.524 local terms energy: -133.791379 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -366.002260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.002260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.244990 (E_RNA) where: Base-Base interactions energy: -262.462 where: short stacking energy: -112.874 Base-Backbone interact. energy: 0.183 local terms energy: -103.965827 where: bonds (distance) C4'-P energy: -6.933 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -393.476245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.476245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.722607 (E_RNA) where: Base-Base interactions energy: -276.414 where: short stacking energy: -131.925 Base-Backbone interact. energy: -1.882 local terms energy: -115.426309 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -317.023403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.023403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.271163 (E_RNA) where: Base-Base interactions energy: -214.510 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.291 local terms energy: -102.470611 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -29.767 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: 38 Temperature: 1.350000 Total energy: -299.562259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.562259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.020230 (E_RNA) where: Base-Base interactions energy: -193.954 where: short stacking energy: -92.014 Base-Backbone interact. energy: -0.107 local terms energy: -105.959290 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -466.795171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.795171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.795171 (E_RNA) where: Base-Base interactions energy: -317.154 where: short stacking energy: -138.431 Base-Backbone interact. energy: -0.436 local terms energy: -149.205287 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -440.861973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.861973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.947723 (E_RNA) where: Base-Base interactions energy: -304.722 where: short stacking energy: -134.733 Base-Backbone interact. energy: 0.689 local terms energy: -136.915001 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -445.394795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.394795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.509514 (E_RNA) where: Base-Base interactions energy: -302.566 where: short stacking energy: -134.912 Base-Backbone interact. energy: -1.022 local terms energy: -141.922056 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -426.198663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.198663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217251 (E_RNA) where: Base-Base interactions energy: -282.774 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.257 local terms energy: -143.186314 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -388.713397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.713397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.821102 (E_RNA) where: Base-Base interactions energy: -265.152 where: short stacking energy: -112.075 Base-Backbone interact. energy: -0.127 local terms energy: -123.541748 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -406.880229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.880229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.185859 (E_RNA) where: Base-Base interactions energy: -283.671 where: short stacking energy: -132.387 Base-Backbone interact. energy: -0.027 local terms energy: -123.488484 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -37.008 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: 39 Temperature: 1.200000 Total energy: -386.297296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.297296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.380811 (E_RNA) where: Base-Base interactions energy: -250.214 where: short stacking energy: -117.038 Base-Backbone interact. energy: -0.030 local terms energy: -136.136665 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -329.541328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.541328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.623239 (E_RNA) where: Base-Base interactions energy: -216.231 where: short stacking energy: -108.012 Base-Backbone interact. energy: -1.410 local terms energy: -111.982652 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -25.995 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: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -359.680238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.680238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.699188 (E_RNA) where: Base-Base interactions energy: -250.924 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.093 local terms energy: -108.682329 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -32.350 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: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -294.523355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.523355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.892618 (E_RNA) where: Base-Base interactions energy: -199.312 where: short stacking energy: -96.246 Base-Backbone interact. energy: 0.063 local terms energy: -95.643611 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -450.757904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.757904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.800602 (E_RNA) where: Base-Base interactions energy: -308.457 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.047 local terms energy: -142.297236 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -35.493 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: 40 Temperature: 0.950000 Total energy: -465.044911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.044911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.194781 (E_RNA) where: Base-Base interactions energy: -314.699 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.001 local terms energy: -150.493961 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -434.870308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.870308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.910841 (E_RNA) where: Base-Base interactions energy: -301.249 where: short stacking energy: -128.272 Base-Backbone interact. energy: -0.310 local terms energy: -133.351987 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -35.117 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: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -434.362682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.362682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.373045 (E_RNA) where: Base-Base interactions energy: -306.982 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.184 local terms energy: -127.207115 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -419.266909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.266909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.370036 (E_RNA) where: Base-Base interactions energy: -288.217 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.043 local terms energy: -131.110503 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -33.998 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: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -368.957989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.957989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.984065 (E_RNA) where: Base-Base interactions energy: -246.663 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.171 local terms energy: -122.150595 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -29.939 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: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -379.712403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.712403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.280860 (E_RNA) where: Base-Base interactions energy: -261.694 where: short stacking energy: -108.061 Base-Backbone interact. energy: 1.221 local terms energy: -119.807140 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -314.349846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.349846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.968286 (E_RNA) where: Base-Base interactions energy: -203.148 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.620 local terms energy: -111.200755 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -28.186 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: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -302.333078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.333078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.517818 (E_RNA) where: Base-Base interactions energy: -185.281 where: short stacking energy: -85.446 Base-Backbone interact. energy: -0.230 local terms energy: -117.006416 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -23.052 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: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -357.181930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.181930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.326178 (E_RNA) where: Base-Base interactions energy: -242.893 where: short stacking energy: -100.197 Base-Backbone interact. energy: -0.407 local terms energy: -114.025289 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -463.848309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.848309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.160557 (E_RNA) where: Base-Base interactions energy: -317.001 where: short stacking energy: -136.720 Base-Backbone interact. energy: -0.137 local terms energy: -147.022310 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -41.982 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: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -455.086920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.086920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.221837 (E_RNA) where: Base-Base interactions energy: -308.434 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.092 local terms energy: -146.695155 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -427.038581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.038581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.734941 (E_RNA) where: Base-Base interactions energy: -297.406 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.114 local terms energy: -130.214855 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -30.493 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -423.941256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.941256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.009125 (E_RNA) where: Base-Base interactions energy: -288.952 where: short stacking energy: -127.388 Base-Backbone interact. energy: -0.512 local terms energy: -134.545198 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -423.564758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.564758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.617722 (E_RNA) where: Base-Base interactions energy: -292.843 where: short stacking energy: -119.508 Base-Backbone interact. energy: -0.293 local terms energy: -130.482151 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -395.196832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.196832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.284517 (E_RNA) where: Base-Base interactions energy: -268.094 where: short stacking energy: -117.008 Base-Backbone interact. energy: -0.268 local terms energy: -126.922035 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -365.692096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.692096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.712274 (E_RNA) where: Base-Base interactions energy: -254.042 where: short stacking energy: -125.386 Base-Backbone interact. energy: -0.097 local terms energy: -111.573605 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -310.309853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.309853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.492063 (E_RNA) where: Base-Base interactions energy: -203.136 where: short stacking energy: -96.794 Base-Backbone interact. energy: -0.130 local terms energy: -107.226335 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -22.911 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -300.843521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.843521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.170151 (E_RNA) where: Base-Base interactions energy: -202.470 where: short stacking energy: -91.330 Base-Backbone interact. energy: -0.584 local terms energy: -98.115390 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -20.276 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: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -311.503115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.503115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.665058 (E_RNA) where: Base-Base interactions energy: -212.964 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.076 local terms energy: -98.624911 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -27.778 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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -444.252194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.252194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.295617 (E_RNA) where: Base-Base interactions energy: -305.316 where: short stacking energy: -134.639 Base-Backbone interact. energy: -0.082 local terms energy: -138.898129 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -36.853 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: 42 Temperature: 0.950000 Total energy: -454.594955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.594955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.726309 (E_RNA) where: Base-Base interactions energy: -305.332 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.093 local terms energy: -149.301238 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -40.586 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: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -433.560679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.560679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.588139 (E_RNA) where: Base-Base interactions energy: -303.020 where: short stacking energy: -125.130 Base-Backbone interact. energy: -1.892 local terms energy: -128.676171 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -434.519885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.519885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.700849 (E_RNA) where: Base-Base interactions energy: -299.984 where: short stacking energy: -146.036 Base-Backbone interact. energy: 0.445 local terms energy: -135.162190 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -39.576 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -427.791545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.791545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.420974 (E_RNA) where: Base-Base interactions energy: -294.976 where: short stacking energy: -134.057 Base-Backbone interact. energy: -0.112 local terms energy: -133.333068 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -392.707500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.707500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.225597 (E_RNA) where: Base-Base interactions energy: -268.007 where: short stacking energy: -120.176 Base-Backbone interact. energy: -0.154 local terms energy: -125.064469 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -33.441 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: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -383.647605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.647605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.069894 (E_RNA) where: Base-Base interactions energy: -271.414 where: short stacking energy: -114.240 Base-Backbone interact. energy: -0.044 local terms energy: -112.612631 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -30.697 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: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -306.085975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.085975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.194499 (E_RNA) where: Base-Base interactions energy: -202.895 where: short stacking energy: -88.803 Base-Backbone interact. energy: -0.180 local terms energy: -103.119037 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -14.033 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: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -286.221372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.221372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.470225 (E_RNA) where: Base-Base interactions energy: -182.575 where: short stacking energy: -82.091 Base-Backbone interact. energy: -0.242 local terms energy: -103.652842 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -317.474860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.474860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.637470 (E_RNA) where: Base-Base interactions energy: -219.003 where: short stacking energy: -101.495 Base-Backbone interact. energy: -0.152 local terms energy: -98.482891 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -25.996 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -450.290578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.290578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.876788 (E_RNA) where: Base-Base interactions energy: -317.372 where: short stacking energy: -134.687 Base-Backbone interact. energy: -0.625 local terms energy: -132.880313 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -39.262 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: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -435.260761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.260761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.285096 (E_RNA) where: Base-Base interactions energy: -301.020 where: short stacking energy: -125.699 Base-Backbone interact. energy: -0.587 local terms energy: -133.678967 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -35.146 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -437.871225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.871225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.033539 (E_RNA) where: Base-Base interactions energy: -296.599 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.118 local terms energy: -141.317425 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -428.014784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.014784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.210251 (E_RNA) where: Base-Base interactions energy: -295.348 where: short stacking energy: -134.423 Base-Backbone interact. energy: 0.627 local terms energy: -133.489030 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -414.208523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.208523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.208523 (E_RNA) where: Base-Base interactions energy: -281.635 where: short stacking energy: -125.584 Base-Backbone interact. energy: -0.027 local terms energy: -132.546081 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -38.170 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: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -400.422657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.422657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.490178 (E_RNA) where: Base-Base interactions energy: -279.116 where: short stacking energy: -109.749 Base-Backbone interact. energy: -0.632 local terms energy: -120.742477 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -393.938028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.938028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282294 (E_RNA) where: Base-Base interactions energy: -280.589 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.707 local terms energy: -112.986132 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -25.443 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: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -314.175978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.175978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.200033 (E_RNA) where: Base-Base interactions energy: -205.566 where: short stacking energy: -94.868 Base-Backbone interact. energy: -0.026 local terms energy: -108.608181 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -21.831 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: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -312.912288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.912288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.316937 (E_RNA) where: Base-Base interactions energy: -204.377 where: short stacking energy: -82.395 Base-Backbone interact. energy: -0.513 local terms energy: -108.426521 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -22.850 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: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -301.328768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.328768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.373878 (E_RNA) where: Base-Base interactions energy: -199.718 where: short stacking energy: -94.289 Base-Backbone interact. energy: -0.511 local terms energy: -101.144798 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -23.384 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: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -454.962144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.962144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.124734 (E_RNA) where: Base-Base interactions energy: -320.192 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.214 local terms energy: -134.719148 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -42.149 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: 44 Temperature: 0.950000 Total energy: -438.855877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.855877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.868120 (E_RNA) where: Base-Base interactions energy: -298.065 where: short stacking energy: -139.348 Base-Backbone interact. energy: -0.046 local terms energy: -140.757042 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -434.911365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.911365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.129634 (E_RNA) where: Base-Base interactions energy: -291.483 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.573 local terms energy: -143.073858 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -422.803558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.803558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.827963 (E_RNA) where: Base-Base interactions energy: -286.271 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.455 local terms energy: -136.102539 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -38.380 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -408.643642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.643642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.682264 (E_RNA) where: Base-Base interactions energy: -281.954 where: short stacking energy: -112.936 Base-Backbone interact. energy: -0.335 local terms energy: -126.393303 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -425.802466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.802466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.525406 (E_RNA) where: Base-Base interactions energy: -294.980 where: short stacking energy: -133.040 Base-Backbone interact. energy: 0.481 local terms energy: -132.027242 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -39.586 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -392.853747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.853747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.227581 (E_RNA) where: Base-Base interactions energy: -285.777 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.784 local terms energy: -106.666951 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -308.009397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.009397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.083487 (E_RNA) where: Base-Base interactions energy: -193.081 where: short stacking energy: -90.676 Base-Backbone interact. energy: -0.453 local terms energy: -114.548897 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -21.757 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: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -305.517159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.517159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.610717 (E_RNA) where: Base-Base interactions energy: -197.959 where: short stacking energy: -101.431 Base-Backbone interact. energy: -0.112 local terms energy: -107.540329 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -307.592847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.592847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887919 (E_RNA) where: Base-Base interactions energy: -213.471 where: short stacking energy: -95.865 Base-Backbone interact. energy: -0.544 local terms energy: -93.872638 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -453.019274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.019274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.410961 (E_RNA) where: Base-Base interactions energy: -311.146 where: short stacking energy: -139.585 Base-Backbone interact. energy: -0.175 local terms energy: -142.089788 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -40.546 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: 45 Temperature: 0.950000 Total energy: -440.536354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.536354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.666888 (E_RNA) where: Base-Base interactions energy: -303.441 where: short stacking energy: -129.791 Base-Backbone interact. energy: 0.702 local terms energy: -137.927881 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -35.435 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: 45 Temperature: 1.000000 Total energy: -437.878444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.878444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.317220 (E_RNA) where: Base-Base interactions energy: -307.586 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.553 local terms energy: -130.177726 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -429.685821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.685821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.761908 (E_RNA) where: Base-Base interactions energy: -301.694 where: short stacking energy: -135.615 Base-Backbone interact. energy: 1.741 local terms energy: -129.808201 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -36.044 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -403.531575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.531575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.757744 (E_RNA) where: Base-Base interactions energy: -274.785 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.005 local terms energy: -128.967515 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -37.228 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -416.888306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.888306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.918651 (E_RNA) where: Base-Base interactions energy: -295.634 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.601 local terms energy: -120.683624 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -37.419 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: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -378.021917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.021917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.429178 (E_RNA) where: Base-Base interactions energy: -273.157 where: short stacking energy: -127.115 Base-Backbone interact. energy: -0.596 local terms energy: -104.675463 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -29.451 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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -315.741055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.741055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.802483 (E_RNA) where: Base-Base interactions energy: -209.236 where: short stacking energy: -94.206 Base-Backbone interact. energy: -0.232 local terms energy: -106.334021 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -298.818216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.818216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.025512 (E_RNA) where: Base-Base interactions energy: -193.534 where: short stacking energy: -80.005 Base-Backbone interact. energy: -0.346 local terms energy: -105.144926 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -296.893272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.893272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.932605 (E_RNA) where: Base-Base interactions energy: -193.300 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.039 local terms energy: -103.593685 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -452.081146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.081146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.258613 (E_RNA) where: Base-Base interactions energy: -304.869 where: short stacking energy: -119.066 Base-Backbone interact. energy: -0.303 local terms energy: -147.086672 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -436.748482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.748482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.775895 (E_RNA) where: Base-Base interactions energy: -298.717 where: short stacking energy: -134.417 Base-Backbone interact. energy: 1.804 local terms energy: -139.862730 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -429.664659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.664659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.761903 (E_RNA) where: Base-Base interactions energy: -289.072 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.136 local terms energy: -140.553980 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -433.903650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.903650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.903650 (E_RNA) where: Base-Base interactions energy: -302.541 where: short stacking energy: -126.691 Base-Backbone interact. energy: -0.796 local terms energy: -130.567197 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -407.638444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.638444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.702490 (E_RNA) where: Base-Base interactions energy: -285.465 where: short stacking energy: -120.832 Base-Backbone interact. energy: -0.367 local terms energy: -121.871285 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -30.355 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: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -426.114943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.114943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.450998 (E_RNA) where: Base-Base interactions energy: -297.248 where: short stacking energy: -127.466 Base-Backbone interact. energy: -0.799 local terms energy: -128.404046 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -380.583985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.583985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.627258 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -100.491 Base-Backbone interact. energy: -0.469 local terms energy: -115.464811 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -344.705921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.705921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.050754 (E_RNA) where: Base-Base interactions energy: -235.627 where: short stacking energy: -97.370 Base-Backbone interact. energy: 0.755 local terms energy: -110.179002 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -19.242 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: 46 Temperature: 1.300000 Total energy: -297.790882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.790882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.086382 (E_RNA) where: Base-Base interactions energy: -201.957 where: short stacking energy: -96.839 Base-Backbone interact. energy: -0.634 local terms energy: -95.495390 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -317.048312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.048312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.440333 (E_RNA) where: Base-Base interactions energy: -214.920 where: short stacking energy: -101.994 Base-Backbone interact. energy: 0.513 local terms energy: -103.033985 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -447.876085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.876085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.997904 (E_RNA) where: Base-Base interactions energy: -313.466 where: short stacking energy: -129.492 Base-Backbone interact. energy: -0.315 local terms energy: -134.216906 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -437.789122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.789122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.919835 (E_RNA) where: Base-Base interactions energy: -296.393 where: short stacking energy: -124.373 Base-Backbone interact. energy: -0.363 local terms energy: -141.164261 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -418.377371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.377371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.525794 (E_RNA) where: Base-Base interactions energy: -288.121 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.228 local terms energy: -130.176844 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -29.947 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -430.734369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.734369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.984557 (E_RNA) where: Base-Base interactions energy: -299.003 where: short stacking energy: -129.257 Base-Backbone interact. energy: -1.584 local terms energy: -130.397054 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -34.390 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -423.746438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.746438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.906100 (E_RNA) where: Base-Base interactions energy: -303.604 where: short stacking energy: -124.137 Base-Backbone interact. energy: -0.038 local terms energy: -120.263910 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -31.004 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: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -412.675162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.675162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.884681 (E_RNA) where: Base-Base interactions energy: -288.730 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.037 local terms energy: -124.118462 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -367.820818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.820818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.019568 (E_RNA) where: Base-Base interactions energy: -256.113 where: short stacking energy: -105.921 Base-Backbone interact. energy: 0.069 local terms energy: -111.975122 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -337.867266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.867266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.010030 (E_RNA) where: Base-Base interactions energy: -231.977 where: short stacking energy: -103.248 Base-Backbone interact. energy: -1.011 local terms energy: -105.022294 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -318.753240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.753240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.866137 (E_RNA) where: Base-Base interactions energy: -210.674 where: short stacking energy: -89.544 Base-Backbone interact. energy: -0.591 local terms energy: -107.601208 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -21.110 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: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -342.103465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.103465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.268622 (E_RNA) where: Base-Base interactions energy: -227.201 where: short stacking energy: -98.426 Base-Backbone interact. energy: 1.806 local terms energy: -116.873428 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -28.608 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: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -454.679111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.679111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.866303 (E_RNA) where: Base-Base interactions energy: -310.206 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.822 local terms energy: -143.838820 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -437.964435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.964435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.981649 (E_RNA) where: Base-Base interactions energy: -288.524 where: short stacking energy: -133.561 Base-Backbone interact. energy: -0.674 local terms energy: -148.784045 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -39.272 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -442.693576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.693576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.112871 (E_RNA) where: Base-Base interactions energy: -301.581 where: short stacking energy: -136.092 Base-Backbone interact. energy: -0.106 local terms energy: -141.425749 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -420.008210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.008210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.126847 (E_RNA) where: Base-Base interactions energy: -289.566 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.409 local terms energy: -130.151724 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -29.231 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -418.713911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.713911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.001043 (E_RNA) where: Base-Base interactions energy: -287.097 where: short stacking energy: -125.439 Base-Backbone interact. energy: -1.056 local terms energy: -130.848638 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -417.467877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.467877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.643534 (E_RNA) where: Base-Base interactions energy: -293.737 where: short stacking energy: -123.322 Base-Backbone interact. energy: 0.698 local terms energy: -124.604949 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -37.662 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -368.448544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.448544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.949019 (E_RNA) where: Base-Base interactions energy: -259.688 where: short stacking energy: -105.750 Base-Backbone interact. energy: -0.255 local terms energy: -109.005697 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -20.777 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -346.881558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.881558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.316550 (E_RNA) where: Base-Base interactions energy: -234.213 where: short stacking energy: -94.780 Base-Backbone interact. energy: 2.598 local terms energy: -115.701820 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -20.461 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: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -343.209310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.209310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.591293 (E_RNA) where: Base-Base interactions energy: -247.764 where: short stacking energy: -108.746 Base-Backbone interact. energy: -1.476 local terms energy: -94.351573 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -21.673 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: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -282.989479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.989479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.083320 (E_RNA) where: Base-Base interactions energy: -182.380 where: short stacking energy: -76.392 Base-Backbone interact. energy: -0.708 local terms energy: -99.995506 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -461.405294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.405294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.461648 (E_RNA) where: Base-Base interactions energy: -325.065 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.834 local terms energy: -135.562001 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -435.909428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.909428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.969300 (E_RNA) where: Base-Base interactions energy: -292.216 where: short stacking energy: -135.237 Base-Backbone interact. energy: 1.615 local terms energy: -145.368624 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -443.890047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.890047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.409395 (E_RNA) where: Base-Base interactions energy: -306.183 where: short stacking energy: -120.439 Base-Backbone interact. energy: 1.062 local terms energy: -139.288170 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -35.348 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -424.885543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.885543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.117762 (E_RNA) where: Base-Base interactions energy: -286.436 where: short stacking energy: -116.176 Base-Backbone interact. energy: -0.674 local terms energy: -138.007631 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -33.393 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: 49 Temperature: 1.100000 Total energy: -409.623676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.623676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.668712 (E_RNA) where: Base-Base interactions energy: -283.205 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.378 local terms energy: -126.086140 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -411.431361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.431361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.453137 (E_RNA) where: Base-Base interactions energy: -283.000 where: short stacking energy: -126.616 Base-Backbone interact. energy: -0.540 local terms energy: -127.913105 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -380.816747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.816747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.937523 (E_RNA) where: Base-Base interactions energy: -275.595 where: short stacking energy: -113.776 Base-Backbone interact. energy: 0.091 local terms energy: -105.433327 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -365.148277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.148277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.287595 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -109.465 Base-Backbone interact. energy: -2.122 local terms energy: -120.393652 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -326.911255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.911255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.216585 (E_RNA) where: Base-Base interactions energy: -225.801 where: short stacking energy: -113.418 Base-Backbone interact. energy: -1.415 local terms energy: -100.000773 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -304.170533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.170533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.392266 (E_RNA) where: Base-Base interactions energy: -197.955 where: short stacking energy: -93.375 Base-Backbone interact. energy: -0.551 local terms energy: -105.886384 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -23.834 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: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -447.562241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.562241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.981655 (E_RNA) where: Base-Base interactions energy: -298.894 where: short stacking energy: -131.729 Base-Backbone interact. energy: 0.668 local terms energy: -149.756141 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -441.315171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.315171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.451810 (E_RNA) where: Base-Base interactions energy: -300.247 where: short stacking energy: -141.861 Base-Backbone interact. energy: 0.108 local terms energy: -141.313010 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -39.792 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -430.060555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.060555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.159985 (E_RNA) where: Base-Base interactions energy: -305.497 where: short stacking energy: -126.413 Base-Backbone interact. energy: -0.134 local terms energy: -124.528812 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -424.010452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.010452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.327357 (E_RNA) where: Base-Base interactions energy: -291.189 where: short stacking energy: -118.831 Base-Backbone interact. energy: -0.181 local terms energy: -132.956520 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -427.601283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.601283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.727798 (E_RNA) where: Base-Base interactions energy: -300.428 where: short stacking energy: -125.425 Base-Backbone interact. energy: -0.206 local terms energy: -127.093618 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -398.741592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.741592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.872881 (E_RNA) where: Base-Base interactions energy: -275.858 where: short stacking energy: -113.139 Base-Backbone interact. energy: -0.524 local terms energy: -122.491234 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -381.607105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.607105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.039401 (E_RNA) where: Base-Base interactions energy: -256.234 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.289 local terms energy: -125.516380 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -32.382 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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -359.774980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.774980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.790882 (E_RNA) where: Base-Base interactions energy: -258.072 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.425 local terms energy: -101.294243 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -28.305 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -365.497926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.497926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.810961 (E_RNA) where: Base-Base interactions energy: -247.028 where: short stacking energy: -105.660 Base-Backbone interact. energy: -0.119 local terms energy: -118.663774 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -301.793318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.793318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.948610 (E_RNA) where: Base-Base interactions energy: -195.303 where: short stacking energy: -89.256 Base-Backbone interact. energy: 0.342 local terms energy: -106.987606 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -447.718880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.718880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.727422 (E_RNA) where: Base-Base interactions energy: -296.865 where: short stacking energy: -142.232 Base-Backbone interact. energy: -0.024 local terms energy: -150.838695 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -439.138939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.138939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.234067 (E_RNA) where: Base-Base interactions energy: -301.158 where: short stacking energy: -124.840 Base-Backbone interact. energy: -0.008 local terms energy: -138.068471 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -34.868 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -422.181995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.181995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.566764 (E_RNA) where: Base-Base interactions energy: -286.138 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.057 local terms energy: -136.371505 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -439.497143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.497143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.548973 (E_RNA) where: Base-Base interactions energy: -301.779 where: short stacking energy: -132.694 Base-Backbone interact. energy: -1.142 local terms energy: -136.628512 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -425.643490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.643490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.859283 (E_RNA) where: Base-Base interactions energy: -286.372 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.142 local terms energy: -139.345759 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -39.828 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: 51 Temperature: 1.150000 Total energy: -373.476777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.476777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.587000 (E_RNA) where: Base-Base interactions energy: -244.365 where: short stacking energy: -115.385 Base-Backbone interact. energy: -0.030 local terms energy: -129.191953 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -400.779710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.779710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.807862 (E_RNA) where: Base-Base interactions energy: -284.840 where: short stacking energy: -121.144 Base-Backbone interact. energy: 1.768 local terms energy: -117.736010 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -384.010748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.010748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.277176 (E_RNA) where: Base-Base interactions energy: -264.937 where: short stacking energy: -105.640 Base-Backbone interact. energy: 0.913 local terms energy: -120.253177 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -33.210 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: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -343.477912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.477912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.620443 (E_RNA) where: Base-Base interactions energy: -254.127 where: short stacking energy: -106.645 Base-Backbone interact. energy: -1.201 local terms energy: -88.292013 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -4.021 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -297.753716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.753716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.875320 (E_RNA) where: Base-Base interactions energy: -192.700 where: short stacking energy: -81.580 Base-Backbone interact. energy: -0.285 local terms energy: -104.890410 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -458.137048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.137048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.218619 (E_RNA) where: Base-Base interactions energy: -322.773 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.765 local terms energy: -134.680466 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -432.656126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.656126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.722147 (E_RNA) where: Base-Base interactions energy: -287.902 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.052 local terms energy: -144.769114 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -38.686 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -436.634769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.634769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.666862 (E_RNA) where: Base-Base interactions energy: -293.319 where: short stacking energy: -120.750 Base-Backbone interact. energy: -0.413 local terms energy: -142.934206 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -419.566193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.566193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.750970 (E_RNA) where: Base-Base interactions energy: -285.585 where: short stacking energy: -118.067 Base-Backbone interact. energy: -0.336 local terms energy: -133.830491 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -40.093 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -427.247571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.247571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.557268 (E_RNA) where: Base-Base interactions energy: -298.548 where: short stacking energy: -132.433 Base-Backbone interact. energy: -0.122 local terms energy: -128.887206 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -37.360 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: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -383.056745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.103412 (E_RNA) where: Base-Base interactions energy: -263.508 where: short stacking energy: -99.165 Base-Backbone interact. energy: -0.399 local terms energy: -119.196256 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -380.162615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.162615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.367013 (E_RNA) where: Base-Base interactions energy: -267.803 where: short stacking energy: -116.183 Base-Backbone interact. energy: -1.047 local terms energy: -111.517124 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -401.370326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.370326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.611947 (E_RNA) where: Base-Base interactions energy: -266.439 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.381 local terms energy: -134.791531 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -357.079262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.079262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.158986 (E_RNA) where: Base-Base interactions energy: -259.659 where: short stacking energy: -104.988 Base-Backbone interact. energy: -1.318 local terms energy: -96.181640 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -328.338688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.338688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.839797 (E_RNA) where: Base-Base interactions energy: -216.703 where: short stacking energy: -103.963 Base-Backbone interact. energy: 0.512 local terms energy: -112.648815 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -461.743698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.743698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.780120 (E_RNA) where: Base-Base interactions energy: -327.715 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.044 local terms energy: -134.021144 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -449.099571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.099571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.691641 (E_RNA) where: Base-Base interactions energy: -307.288 where: short stacking energy: -138.825 Base-Backbone interact. energy: -0.033 local terms energy: -142.370372 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -440.262783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.262783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.262783 (E_RNA) where: Base-Base interactions energy: -304.832 where: short stacking energy: -137.762 Base-Backbone interact. energy: -0.733 local terms energy: -134.697897 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -37.322 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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -439.689394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.689394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.066198 (E_RNA) where: Base-Base interactions energy: -307.265 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.583 local terms energy: -132.218446 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -37.401 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -434.227540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.227540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.275940 (E_RNA) where: Base-Base interactions energy: -301.097 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.161 local terms energy: -133.018093 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -401.980421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.980421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.114598 (E_RNA) where: Base-Base interactions energy: -282.571 where: short stacking energy: -102.899 Base-Backbone interact. energy: -0.939 local terms energy: -118.604351 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -28.931 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -412.980310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.980310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.800218 (E_RNA) where: Base-Base interactions energy: -283.010 where: short stacking energy: -118.561 Base-Backbone interact. energy: 0.569 local terms energy: -131.359090 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -36.222 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: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -393.331738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.331738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.564081 (E_RNA) where: Base-Base interactions energy: -267.515 where: short stacking energy: -125.969 Base-Backbone interact. energy: 1.751 local terms energy: -127.800117 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -352.986434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.986434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.707207 (E_RNA) where: Base-Base interactions energy: -245.057 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.566 local terms energy: -108.084083 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -290.284993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.284993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.554244 (E_RNA) where: Base-Base interactions energy: -185.468 where: short stacking energy: -91.253 Base-Backbone interact. energy: -1.081 local terms energy: -104.004658 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -460.071249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.071249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.083750 (E_RNA) where: Base-Base interactions energy: -313.421 where: short stacking energy: -134.987 Base-Backbone interact. energy: -0.207 local terms energy: -146.455644 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -38.385 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -460.112156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.112156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.417712 (E_RNA) where: Base-Base interactions energy: -324.358 where: short stacking energy: -148.623 Base-Backbone interact. energy: -0.080 local terms energy: -135.979441 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -440.854559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.854559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140054 (E_RNA) where: Base-Base interactions energy: -307.854 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.062 local terms energy: -133.224004 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -38.372 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: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -434.715914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.715914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.715914 (E_RNA) where: Base-Base interactions energy: -300.242 where: short stacking energy: -124.106 Base-Backbone interact. energy: -0.167 local terms energy: -134.306980 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -36.498 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: 54 Temperature: 1.100000 Total energy: -432.225278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.225278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.241989 (E_RNA) where: Base-Base interactions energy: -290.689 where: short stacking energy: -132.870 Base-Backbone interact. energy: 1.309 local terms energy: -142.862318 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -41.544 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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -403.794800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.794800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.851589 (E_RNA) where: Base-Base interactions energy: -277.881 where: short stacking energy: -111.844 Base-Backbone interact. energy: -1.092 local terms energy: -124.878109 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -393.639149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.639149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.857560 (E_RNA) where: Base-Base interactions energy: -264.302 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.061 local terms energy: -129.493642 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -38.247 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: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -373.841140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.841140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.032653 (E_RNA) where: Base-Base interactions energy: -247.814 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.697 local terms energy: -125.521691 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -295.222719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.222719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.224932 (E_RNA) where: Base-Base interactions energy: -199.774 where: short stacking energy: -92.881 Base-Backbone interact. energy: -0.426 local terms energy: -95.024591 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -320.319311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.319311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.692455 (E_RNA) where: Base-Base interactions energy: -216.904 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.219 local terms energy: -103.568740 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -21.806 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: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -456.298594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.298594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.325614 (E_RNA) where: Base-Base interactions energy: -316.650 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.397 local terms energy: -139.278779 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -446.609252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.609252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.637524 (E_RNA) where: Base-Base interactions energy: -306.003 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.290 local terms energy: -140.344137 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -40.645 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: 55 Temperature: 1.000000 Total energy: -423.247381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.247381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.281284 (E_RNA) where: Base-Base interactions energy: -291.573 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.004 local terms energy: -131.704369 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -425.315146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.315146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.489917 (E_RNA) where: Base-Base interactions energy: -297.141 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.055 local terms energy: -128.294452 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -435.319371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.319371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.484360 (E_RNA) where: Base-Base interactions energy: -306.141 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.074 local terms energy: -129.269152 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -401.324962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.324962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.384657 (E_RNA) where: Base-Base interactions energy: -279.129 where: short stacking energy: -117.090 Base-Backbone interact. energy: -0.027 local terms energy: -122.228039 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -411.683739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.683739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.965374 (E_RNA) where: Base-Base interactions energy: -282.637 where: short stacking energy: -128.519 Base-Backbone interact. energy: 0.299 local terms energy: -129.627102 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -33.449 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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -394.813546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.813546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.855478 (E_RNA) where: Base-Base interactions energy: -269.920 where: short stacking energy: -120.427 Base-Backbone interact. energy: 0.425 local terms energy: -125.360577 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -293.531708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.531708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.867218 (E_RNA) where: Base-Base interactions energy: -198.881 where: short stacking energy: -94.652 Base-Backbone interact. energy: 0.211 local terms energy: -95.197649 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -307.939437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.939437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.163022 (E_RNA) where: Base-Base interactions energy: -209.031 where: short stacking energy: -96.278 Base-Backbone interact. energy: 0.010 local terms energy: -102.141469 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -460.369420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.369420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.540726 (E_RNA) where: Base-Base interactions energy: -314.373 where: short stacking energy: -139.834 Base-Backbone interact. energy: 0.017 local terms energy: -146.184449 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -42.833 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: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -457.416040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.416040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.617718 (E_RNA) where: Base-Base interactions energy: -315.769 where: short stacking energy: -138.113 Base-Backbone interact. energy: -0.146 local terms energy: -141.703323 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -38.967 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: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -435.602336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.602336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.621551 (E_RNA) where: Base-Base interactions energy: -305.919 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.017 local terms energy: -129.685459 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -418.024883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.024883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.070149 (E_RNA) where: Base-Base interactions energy: -286.624 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.714 local terms energy: -130.732037 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -430.816547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.816547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.876332 (E_RNA) where: Base-Base interactions energy: -292.945 where: short stacking energy: -126.086 Base-Backbone interact. energy: -0.505 local terms energy: -137.426628 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -400.786498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.786498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.189884 (E_RNA) where: Base-Base interactions energy: -280.964 where: short stacking energy: -123.490 Base-Backbone interact. energy: -1.262 local terms energy: -118.963627 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -404.784501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.784501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.875555 (E_RNA) where: Base-Base interactions energy: -280.515 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.173 local terms energy: -124.188074 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -35.186 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: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -388.375336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.375336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.473145 (E_RNA) where: Base-Base interactions energy: -261.933 where: short stacking energy: -118.034 Base-Backbone interact. energy: -1.153 local terms energy: -125.387437 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -301.766885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.766885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.991810 (E_RNA) where: Base-Base interactions energy: -194.920 where: short stacking energy: -71.121 Base-Backbone interact. energy: -0.660 local terms energy: -106.411219 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -16.152 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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -305.689544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.689544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.807179 (E_RNA) where: Base-Base interactions energy: -192.719 where: short stacking energy: -89.533 Base-Backbone interact. energy: -0.115 local terms energy: -112.972604 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -445.262821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.262821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.267503 (E_RNA) where: Base-Base interactions energy: -297.559 where: short stacking energy: -127.661 Base-Backbone interact. energy: -0.243 local terms energy: -147.466165 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -450.513191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.513191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.592179 (E_RNA) where: Base-Base interactions energy: -315.137 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.137 local terms energy: -135.318169 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -427.609923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.609923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.664398 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -125.482 Base-Backbone interact. energy: -1.008 local terms energy: -120.211814 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -413.608116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.608116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.647597 (E_RNA) where: Base-Base interactions energy: -286.009 where: short stacking energy: -123.050 Base-Backbone interact. energy: 1.068 local terms energy: -128.707022 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -420.577946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.577946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.776615 (E_RNA) where: Base-Base interactions energy: -289.675 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.618 local terms energy: -130.483467 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -33.387 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -402.835250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.835250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.001791 (E_RNA) where: Base-Base interactions energy: -276.465 where: short stacking energy: -120.419 Base-Backbone interact. energy: -0.111 local terms energy: -126.425155 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -400.213421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.213421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.378804 (E_RNA) where: Base-Base interactions energy: -266.251 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.098 local terms energy: -134.029598 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -36.704 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -347.411335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.411335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.526644 (E_RNA) where: Base-Base interactions energy: -251.270 where: short stacking energy: -108.042 Base-Backbone interact. energy: 0.033 local terms energy: -96.289425 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -25.508 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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -295.481628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.481628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.713629 (E_RNA) where: Base-Base interactions energy: -199.085 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.716 local terms energy: -95.912679 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -18.961 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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -285.288758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.288758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.858413 (E_RNA) where: Base-Base interactions energy: -177.646 where: short stacking energy: -71.499 Base-Backbone interact. energy: -0.986 local terms energy: -107.227219 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -19.489 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: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -460.882213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.882213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.047557 (E_RNA) where: Base-Base interactions energy: -320.161 where: short stacking energy: -137.609 Base-Backbone interact. energy: -0.151 local terms energy: -140.735905 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -448.152065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.152065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.244492 (E_RNA) where: Base-Base interactions energy: -312.015 where: short stacking energy: -135.536 Base-Backbone interact. energy: -0.408 local terms energy: -135.821494 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -430.321812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.321812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.375560 (E_RNA) where: Base-Base interactions energy: -287.242 where: short stacking energy: -129.057 Base-Backbone interact. energy: -0.336 local terms energy: -142.797866 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -431.329761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.329761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.446990 (E_RNA) where: Base-Base interactions energy: -295.623 where: short stacking energy: -137.294 Base-Backbone interact. energy: -0.122 local terms energy: -135.701402 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -32.033 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -412.393659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.393659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.442787 (E_RNA) where: Base-Base interactions energy: -278.779 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.190 local terms energy: -133.473598 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -415.208259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.208259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.555445 (E_RNA) where: Base-Base interactions energy: -290.878 where: short stacking energy: -128.988 Base-Backbone interact. energy: -0.606 local terms energy: -124.072047 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -40.227 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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -391.349117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.349117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.745428 (E_RNA) where: Base-Base interactions energy: -278.589 where: short stacking energy: -106.220 Base-Backbone interact. energy: 2.842 local terms energy: -115.998492 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -24.116 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: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -410.368209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.368209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.585856 (E_RNA) where: Base-Base interactions energy: -282.277 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.183 local terms energy: -128.125315 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -297.874242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.874242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.946162 (E_RNA) where: Base-Base interactions energy: -202.149 where: short stacking energy: -88.875 Base-Backbone interact. energy: 0.551 local terms energy: -96.348073 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -299.052604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.052604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.168984 (E_RNA) where: Base-Base interactions energy: -200.959 where: short stacking energy: -88.186 Base-Backbone interact. energy: 1.191 local terms energy: -99.400908 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -450.191761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.191761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.463894 (E_RNA) where: Base-Base interactions energy: -302.097 where: short stacking energy: -143.846 Base-Backbone interact. energy: -0.148 local terms energy: -148.219464 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -41.222 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: 59 Temperature: 0.950000 Total energy: -441.497745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.497745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.541240 (E_RNA) where: Base-Base interactions energy: -302.492 where: short stacking energy: -122.324 Base-Backbone interact. energy: 1.581 local terms energy: -140.630653 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -41.487 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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -439.343161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.343161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.495140 (E_RNA) where: Base-Base interactions energy: -293.113 where: short stacking energy: -132.275 Base-Backbone interact. energy: 1.542 local terms energy: -147.923977 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -413.779781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.779781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.053686 (E_RNA) where: Base-Base interactions energy: -280.509 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.845 local terms energy: -132.699827 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -423.540126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.540126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.711815 (E_RNA) where: Base-Base interactions energy: -288.372 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.042 local terms energy: -135.298271 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -37.130 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: 59 Temperature: 1.150000 Total energy: -419.569975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.569975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.864317 (E_RNA) where: Base-Base interactions energy: -288.889 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.714 local terms energy: -130.261028 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -406.299338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.299338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.522497 (E_RNA) where: Base-Base interactions energy: -274.889 where: short stacking energy: -118.422 Base-Backbone interact. energy: -0.081 local terms energy: -131.553028 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -380.419082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.419082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.648606 (E_RNA) where: Base-Base interactions energy: -257.954 where: short stacking energy: -109.460 Base-Backbone interact. energy: -0.361 local terms energy: -122.334414 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -33.390 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -297.694506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.694506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.734452 (E_RNA) where: Base-Base interactions energy: -205.359 where: short stacking energy: -101.501 Base-Backbone interact. energy: 0.366 local terms energy: -92.741219 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -288.669125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.669125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.704112 (E_RNA) where: Base-Base interactions energy: -186.898 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.006 local terms energy: -101.800788 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -20.316 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: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -461.891556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.891556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.891556 (E_RNA) where: Base-Base interactions energy: -311.481 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.020 local terms energy: -150.390677 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -44.397 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -450.246460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.246460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.295571 (E_RNA) where: Base-Base interactions energy: -300.091 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.194 local terms energy: -150.011262 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -37.559 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -426.491360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.491360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.758818 (E_RNA) where: Base-Base interactions energy: -288.964 where: short stacking energy: -137.277 Base-Backbone interact. energy: -0.771 local terms energy: -137.024076 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -419.125538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.125538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.171222 (E_RNA) where: Base-Base interactions energy: -292.744 where: short stacking energy: -132.681 Base-Backbone interact. energy: -0.030 local terms energy: -126.396614 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -411.385953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.385953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.681823 (E_RNA) where: Base-Base interactions energy: -292.128 where: short stacking energy: -122.718 Base-Backbone interact. energy: -0.137 local terms energy: -119.417155 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -413.071948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.071948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.153984 (E_RNA) where: Base-Base interactions energy: -288.144 where: short stacking energy: -120.790 Base-Backbone interact. energy: -0.259 local terms energy: -124.751006 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -382.429918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.429918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.448137 (E_RNA) where: Base-Base interactions energy: -261.790 where: short stacking energy: -117.642 Base-Backbone interact. energy: -0.112 local terms energy: -120.546578 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -30.289 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: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -371.509827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.509827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.441444 (E_RNA) where: Base-Base interactions energy: -258.347 where: short stacking energy: -114.066 Base-Backbone interact. energy: -0.369 local terms energy: -113.724998 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -294.240835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.240835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.559805 (E_RNA) where: Base-Base interactions energy: -189.333 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.590 local terms energy: -104.637389 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -334.056627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.056627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.697484 (E_RNA) where: Base-Base interactions energy: -230.279 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.032 local terms energy: -104.386476 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -24.537 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: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -472.728970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.728970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.823084 (E_RNA) where: Base-Base interactions energy: -320.450 where: short stacking energy: -147.897 Base-Backbone interact. energy: -0.346 local terms energy: -152.026614 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -43.433 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -440.524291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.524291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.644581 (E_RNA) where: Base-Base interactions energy: -310.221 where: short stacking energy: -130.728 Base-Backbone interact. energy: 0.902 local terms energy: -131.326482 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -432.363013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.363013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.397319 (E_RNA) where: Base-Base interactions energy: -306.902 where: short stacking energy: -137.595 Base-Backbone interact. energy: 0.820 local terms energy: -126.315169 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -38.143 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: 61 Temperature: 1.050000 Total energy: -421.988956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.988956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.093639 (E_RNA) where: Base-Base interactions energy: -289.135 where: short stacking energy: -127.707 Base-Backbone interact. energy: -1.169 local terms energy: -131.789071 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -34.591 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -407.931384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.931384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.117524 (E_RNA) where: Base-Base interactions energy: -277.862 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.290 local terms energy: -129.965751 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -34.448 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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -397.646866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.646866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.725515 (E_RNA) where: Base-Base interactions energy: -274.750 where: short stacking energy: -118.263 Base-Backbone interact. energy: -0.395 local terms energy: -122.580156 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -30.298 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: 61 Temperature: 1.200000 Total energy: -402.944853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.944853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.101954 (E_RNA) where: Base-Base interactions energy: -285.923 where: short stacking energy: -117.622 Base-Backbone interact. energy: 0.696 local terms energy: -118.874282 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -389.406339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.406339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.115626 (E_RNA) where: Base-Base interactions energy: -260.681 where: short stacking energy: -113.613 Base-Backbone interact. energy: -0.912 local terms energy: -128.522351 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -307.501943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.501943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.755712 (E_RNA) where: Base-Base interactions energy: -204.093 where: short stacking energy: -96.073 Base-Backbone interact. energy: -0.050 local terms energy: -103.612683 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -380.170103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.170103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.852332 (E_RNA) where: Base-Base interactions energy: -266.957 where: short stacking energy: -128.034 Base-Backbone interact. energy: -0.008 local terms energy: -113.887703 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -448.987649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.987649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.148838 (E_RNA) where: Base-Base interactions energy: -318.611 where: short stacking energy: -146.143 Base-Backbone interact. energy: 0.235 local terms energy: -130.772381 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -457.519763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.519763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.526587 (E_RNA) where: Base-Base interactions energy: -316.325 where: short stacking energy: -125.390 Base-Backbone interact. energy: -1.500 local terms energy: -139.700981 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -35.928 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -439.060737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.060737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.373785 (E_RNA) where: Base-Base interactions energy: -305.543 where: short stacking energy: -132.342 Base-Backbone interact. energy: 0.041 local terms energy: -133.872185 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -37.009 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -425.648186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.648186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.703698 (E_RNA) where: Base-Base interactions energy: -277.156 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.524 local terms energy: -148.023652 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -411.605720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.605720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.192956 (E_RNA) where: Base-Base interactions energy: -275.908 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.040 local terms energy: -136.244162 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -32.276 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -416.926871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.926871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.054067 (E_RNA) where: Base-Base interactions energy: -284.214 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.851 local terms energy: -131.989768 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -40.362 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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -415.833885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.833885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.193530 (E_RNA) where: Base-Base interactions energy: -281.128 where: short stacking energy: -132.625 Base-Backbone interact. energy: 0.169 local terms energy: -135.234649 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -363.921896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.921896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.017126 (E_RNA) where: Base-Base interactions energy: -251.638 where: short stacking energy: -118.025 Base-Backbone interact. energy: -0.081 local terms energy: -112.298243 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -334.382171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.382171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.662666 (E_RNA) where: Base-Base interactions energy: -225.446 where: short stacking energy: -114.427 Base-Backbone interact. energy: -0.200 local terms energy: -109.016930 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -283.999162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.999162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.038194 (E_RNA) where: Base-Base interactions energy: -193.084 where: short stacking energy: -93.706 Base-Backbone interact. energy: -0.244 local terms energy: -90.710064 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -450.407215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.407215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.481057 (E_RNA) where: Base-Base interactions energy: -306.470 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.095 local terms energy: -143.915647 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -447.067131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.067131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.129779 (E_RNA) where: Base-Base interactions energy: -313.028 where: short stacking energy: -140.582 Base-Backbone interact. energy: -0.793 local terms energy: -133.309112 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -437.723290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.723290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.477711 (E_RNA) where: Base-Base interactions energy: -293.107 where: short stacking energy: -138.261 Base-Backbone interact. energy: -0.341 local terms energy: -145.029695 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -38.268 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -411.933461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.933461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.019082 (E_RNA) where: Base-Base interactions energy: -281.758 where: short stacking energy: -107.837 Base-Backbone interact. energy: -1.437 local terms energy: -128.823677 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -417.433707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.433707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.691620 (E_RNA) where: Base-Base interactions energy: -283.868 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.014 local terms energy: -133.809260 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -428.204771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.204771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.466751 (E_RNA) where: Base-Base interactions energy: -281.978 where: short stacking energy: -136.723 Base-Backbone interact. energy: -0.111 local terms energy: -146.376977 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -41.347 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -399.380590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.380590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.439524 (E_RNA) where: Base-Base interactions energy: -273.812 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.250 local terms energy: -125.377432 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -33.325 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: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -369.678973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.678973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.262806 (E_RNA) where: Base-Base interactions energy: -246.199 where: short stacking energy: -102.376 Base-Backbone interact. energy: -0.280 local terms energy: -123.784279 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -30.179 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: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -287.240512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.240512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.575680 (E_RNA) where: Base-Base interactions energy: -182.915 where: short stacking energy: -88.489 Base-Backbone interact. energy: -0.142 local terms energy: -104.519180 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -23.826 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: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -307.221633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.221633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.298484 (E_RNA) where: Base-Base interactions energy: -200.887 where: short stacking energy: -84.141 Base-Backbone interact. energy: 3.394 local terms energy: -109.805156 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -20.082 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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -449.366258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.366258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.444608 (E_RNA) where: Base-Base interactions energy: -316.080 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.355 local terms energy: -133.009802 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -447.243653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.243653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.566012 (E_RNA) where: Base-Base interactions energy: -301.013 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.010 local terms energy: -146.543264 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -431.016468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.016468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.160042 (E_RNA) where: Base-Base interactions energy: -291.589 where: short stacking energy: -130.457 Base-Backbone interact. energy: 0.213 local terms energy: -139.784483 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -35.638 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -419.678707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.678707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.724764 (E_RNA) where: Base-Base interactions energy: -285.907 where: short stacking energy: -122.388 Base-Backbone interact. energy: -0.627 local terms energy: -133.191213 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -409.772710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.772710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.918656 (E_RNA) where: Base-Base interactions energy: -280.168 where: short stacking energy: -124.570 Base-Backbone interact. energy: -0.042 local terms energy: -129.709172 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -414.128784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.128784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.198537 (E_RNA) where: Base-Base interactions energy: -284.877 where: short stacking energy: -123.260 Base-Backbone interact. energy: -1.130 local terms energy: -128.191978 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -394.810165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.810165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.660317 (E_RNA) where: Base-Base interactions energy: -279.563 where: short stacking energy: -119.662 Base-Backbone interact. energy: 2.173 local terms energy: -118.271025 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -390.045051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.045051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.520224 (E_RNA) where: Base-Base interactions energy: -261.364 where: short stacking energy: -124.430 Base-Backbone interact. energy: -0.095 local terms energy: -129.060874 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -310.858934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.858934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.050436 (E_RNA) where: Base-Base interactions energy: -198.752 where: short stacking energy: -105.451 Base-Backbone interact. energy: -0.051 local terms energy: -112.247537 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -303.747153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.747153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.779110 (E_RNA) where: Base-Base interactions energy: -200.118 where: short stacking energy: -93.385 Base-Backbone interact. energy: 0.460 local terms energy: -104.121549 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -17.731 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -457.907605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.907605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.111214 (E_RNA) where: Base-Base interactions energy: -314.032 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.490 local terms energy: -143.589544 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -44.138 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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -444.044674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.044674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.053859 (E_RNA) where: Base-Base interactions energy: -304.201 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.011 local terms energy: -139.841262 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -38.670 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: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -448.750158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.750158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.027550 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -125.563 Base-Backbone interact. energy: 0.147 local terms energy: -127.565528 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -412.405583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.405583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.407472 (E_RNA) where: Base-Base interactions energy: -286.017 where: short stacking energy: -125.868 Base-Backbone interact. energy: -0.659 local terms energy: -125.732053 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -36.611 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: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -431.103331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.103331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.266195 (E_RNA) where: Base-Base interactions energy: -296.662 where: short stacking energy: -135.326 Base-Backbone interact. energy: -0.601 local terms energy: -134.002403 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -406.994546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.994546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.162342 (E_RNA) where: Base-Base interactions energy: -288.831 where: short stacking energy: -111.333 Base-Backbone interact. energy: 0.016 local terms energy: -118.347438 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -28.623 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: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -392.519272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.519272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.643409 (E_RNA) where: Base-Base interactions energy: -272.791 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.374 local terms energy: -119.479072 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -377.737576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.737576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.876790 (E_RNA) where: Base-Base interactions energy: -258.688 where: short stacking energy: -112.688 Base-Backbone interact. energy: -0.081 local terms energy: -119.107800 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -35.316 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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -304.647174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.647174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.705945 (E_RNA) where: Base-Base interactions energy: -193.690 where: short stacking energy: -92.792 Base-Backbone interact. energy: -0.096 local terms energy: -110.919896 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -287.606063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.606063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.620020 (E_RNA) where: Base-Base interactions energy: -180.698 where: short stacking energy: -71.098 Base-Backbone interact. energy: -0.313 local terms energy: -106.609264 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -15.798 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -469.743665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.743665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.808971 (E_RNA) where: Base-Base interactions energy: -321.708 where: short stacking energy: -138.719 Base-Backbone interact. energy: -0.019 local terms energy: -148.082089 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -41.039 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -448.847869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.847869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.907700 (E_RNA) where: Base-Base interactions energy: -301.434 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.015 local terms energy: -147.458985 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -436.744277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.744277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.760866 (E_RNA) where: Base-Base interactions energy: -305.759 where: short stacking energy: -132.112 Base-Backbone interact. energy: -0.631 local terms energy: -130.370373 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -422.246372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.246372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.562158 (E_RNA) where: Base-Base interactions energy: -288.340 where: short stacking energy: -136.814 Base-Backbone interact. energy: -0.962 local terms energy: -133.260262 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -35.556 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -436.559258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.559258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.659019 (E_RNA) where: Base-Base interactions energy: -288.273 where: short stacking energy: -128.951 Base-Backbone interact. energy: -0.188 local terms energy: -148.198041 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -415.760560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.760560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.081620 (E_RNA) where: Base-Base interactions energy: -277.440 where: short stacking energy: -121.274 Base-Backbone interact. energy: -0.207 local terms energy: -138.434814 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -379.942530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.942530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.157601 (E_RNA) where: Base-Base interactions energy: -273.160 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.302 local terms energy: -106.695132 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -378.846601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.846601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.924967 (E_RNA) where: Base-Base interactions energy: -256.345 where: short stacking energy: -100.460 Base-Backbone interact. energy: -0.279 local terms energy: -122.301165 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -322.903965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.903965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.021947 (E_RNA) where: Base-Base interactions energy: -217.338 where: short stacking energy: -91.543 Base-Backbone interact. energy: 1.297 local terms energy: -106.981212 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -21.943 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -278.090666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.090666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.272143 (E_RNA) where: Base-Base interactions energy: -182.280 where: short stacking energy: -79.124 Base-Backbone interact. energy: 0.039 local terms energy: -96.031077 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -454.756116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.756116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.920924 (E_RNA) where: Base-Base interactions energy: -298.426 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.595 local terms energy: -155.899622 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -452.820498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.820498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.998600 (E_RNA) where: Base-Base interactions energy: -314.357 where: short stacking energy: -142.700 Base-Backbone interact. energy: -0.142 local terms energy: -138.499656 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -445.106424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.106424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.273328 (E_RNA) where: Base-Base interactions energy: -307.759 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.594 local terms energy: -136.919988 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -436.444663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.444663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.493302 (E_RNA) where: Base-Base interactions energy: -298.259 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.093 local terms energy: -138.141531 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -410.161743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.161743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.425502 (E_RNA) where: Base-Base interactions energy: -277.760 where: short stacking energy: -124.538 Base-Backbone interact. energy: -0.001 local terms energy: -132.663905 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -394.940822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.940822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.518087 (E_RNA) where: Base-Base interactions energy: -277.230 where: short stacking energy: -122.720 Base-Backbone interact. energy: -0.028 local terms energy: -118.260105 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -30.384 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: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -399.258803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.258803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.567753 (E_RNA) where: Base-Base interactions energy: -271.222 where: short stacking energy: -122.903 Base-Backbone interact. energy: -0.123 local terms energy: -128.222278 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -360.726151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.726151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.753073 (E_RNA) where: Base-Base interactions energy: -257.156 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.741 local terms energy: -102.855687 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -28.620 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: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -306.900419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.900419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.182848 (E_RNA) where: Base-Base interactions energy: -203.966 where: short stacking energy: -99.940 Base-Backbone interact. energy: -0.482 local terms energy: -102.734152 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -302.422746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.422746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.469611 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.350 local terms energy: -98.193199 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -468.111075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.111075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.320632 (E_RNA) where: Base-Base interactions energy: -325.771 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.455 local terms energy: -142.095204 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -458.758120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.864149 (E_RNA) where: Base-Base interactions energy: -311.286 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.023 local terms energy: -147.554530 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -446.395104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.395104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.566587 (E_RNA) where: Base-Base interactions energy: -304.395 where: short stacking energy: -145.312 Base-Backbone interact. energy: -2.815 local terms energy: -139.356673 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -426.899171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.899171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.916106 (E_RNA) where: Base-Base interactions energy: -295.312 where: short stacking energy: -139.239 Base-Backbone interact. energy: -0.058 local terms energy: -131.546262 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -406.170159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.170159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.302108 (E_RNA) where: Base-Base interactions energy: -275.378 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.181 local terms energy: -130.742547 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -392.941825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.941825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.151696 (E_RNA) where: Base-Base interactions energy: -273.118 where: short stacking energy: -112.903 Base-Backbone interact. energy: 2.041 local terms energy: -122.074771 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -27.011 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: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -390.779410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.779410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.815946 (E_RNA) where: Base-Base interactions energy: -265.654 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.309 local terms energy: -124.852728 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -393.351374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.351374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.410793 (E_RNA) where: Base-Base interactions energy: -273.469 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.159 local terms energy: -119.783163 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -311.579712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.579712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.631730 (E_RNA) where: Base-Base interactions energy: -205.955 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.625 local terms energy: -105.051516 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -19.328 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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -302.298649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.298649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.456732 (E_RNA) where: Base-Base interactions energy: -206.092 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.897 local terms energy: -95.467744 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -463.726562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.726562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.873686 (E_RNA) where: Base-Base interactions energy: -324.930 where: short stacking energy: -139.882 Base-Backbone interact. energy: 1.429 local terms energy: -140.373030 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -453.826579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.826579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.881271 (E_RNA) where: Base-Base interactions energy: -312.633 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.065 local terms energy: -141.183013 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -40.583 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: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -453.556696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.556696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.912047 (E_RNA) where: Base-Base interactions energy: -308.759 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.279 local terms energy: -144.873452 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -42.886 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: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -423.415778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.415778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.496221 (E_RNA) where: Base-Base interactions energy: -289.411 where: short stacking energy: -125.162 Base-Backbone interact. energy: -0.009 local terms energy: -134.076546 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -39.927 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: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -420.283607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.283607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.530532 (E_RNA) where: Base-Base interactions energy: -290.332 where: short stacking energy: -127.350 Base-Backbone interact. energy: -0.376 local terms energy: -129.822334 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -33.448 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -389.469720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.469720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.551725 (E_RNA) where: Base-Base interactions energy: -268.021 where: short stacking energy: -100.735 Base-Backbone interact. energy: -0.387 local terms energy: -121.143636 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -390.534811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.534811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.682296 (E_RNA) where: Base-Base interactions energy: -269.173 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.671 local terms energy: -120.838306 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -396.381053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.381053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.470802 (E_RNA) where: Base-Base interactions energy: -274.228 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.309 local terms energy: -121.933719 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -298.283664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.283664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.294299 (E_RNA) where: Base-Base interactions energy: -203.509 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.549 local terms energy: -94.236491 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -20.482 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: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -292.439351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.439351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.461533 (E_RNA) where: Base-Base interactions energy: -184.137 where: short stacking energy: -84.674 Base-Backbone interact. energy: -0.983 local terms energy: -107.341403 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -21.337 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: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -454.304796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.304796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.424143 (E_RNA) where: Base-Base interactions energy: -309.471 where: short stacking energy: -142.568 Base-Backbone interact. energy: -0.228 local terms energy: -144.724296 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -42.904 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: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -446.983891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.983891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.110406 (E_RNA) where: Base-Base interactions energy: -300.772 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.081 local terms energy: -146.258191 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -424.443746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.443746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.631646 (E_RNA) where: Base-Base interactions energy: -284.790 where: short stacking energy: -123.163 Base-Backbone interact. energy: -1.000 local terms energy: -138.841372 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -430.432379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.432379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.432379 (E_RNA) where: Base-Base interactions energy: -302.607 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.042 local terms energy: -127.783961 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -41.821 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: 70 Temperature: 1.100000 Total energy: -428.757281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.757281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.510405 (E_RNA) where: Base-Base interactions energy: -301.022 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.713 local terms energy: -127.775972 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -379.729484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.729484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.733743 (E_RNA) where: Base-Base interactions energy: -261.540 where: short stacking energy: -110.939 Base-Backbone interact. energy: -0.207 local terms energy: -117.987169 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -29.930 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -371.635340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.635340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.083585 (E_RNA) where: Base-Base interactions energy: -257.869 where: short stacking energy: -104.477 Base-Backbone interact. energy: -0.821 local terms energy: -113.392902 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -378.545767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.545767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.767558 (E_RNA) where: Base-Base interactions energy: -251.658 where: short stacking energy: -105.005 Base-Backbone interact. energy: 0.007 local terms energy: -127.116529 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -31.946 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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -291.046084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.046084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.071407 (E_RNA) where: Base-Base interactions energy: -195.392 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.578 local terms energy: -95.101210 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -18.131 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -312.647102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.647102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.775080 (E_RNA) where: Base-Base interactions energy: -209.116 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.951 local terms energy: -102.708000 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -463.611190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.611190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.724503 (E_RNA) where: Base-Base interactions energy: -320.652 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.101 local terms energy: -142.971918 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -448.972224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.972224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.101492 (E_RNA) where: Base-Base interactions energy: -312.114 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.152 local terms energy: -136.836391 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -436.715235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.715235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.080935 (E_RNA) where: Base-Base interactions energy: -298.471 where: short stacking energy: -134.526 Base-Backbone interact. energy: -0.019 local terms energy: -138.590547 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -38.046 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -444.373538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.373538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.775408 (E_RNA) where: Base-Base interactions energy: -306.215 where: short stacking energy: -140.265 Base-Backbone interact. energy: -0.302 local terms energy: -138.258326 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -413.089934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.089934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.399425 (E_RNA) where: Base-Base interactions energy: -284.365 where: short stacking energy: -119.735 Base-Backbone interact. energy: -1.254 local terms energy: -127.780387 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -35.450 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -384.670546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.670546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.721111 (E_RNA) where: Base-Base interactions energy: -263.362 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.401 local terms energy: -120.958378 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -32.165 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: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -388.398038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.398038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.603416 (E_RNA) where: Base-Base interactions energy: -265.261 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.328 local terms energy: -123.014164 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -384.503142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.503142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.576735 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -106.609 Base-Backbone interact. energy: 0.776 local terms energy: -118.641181 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -28.470 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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -302.793785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.793785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.633644 (E_RNA) where: Base-Base interactions energy: -199.249 where: short stacking energy: -101.451 Base-Backbone interact. energy: 0.948 local terms energy: -105.332662 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -21.636 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: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -323.850100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.850100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.123939 (E_RNA) where: Base-Base interactions energy: -215.823 where: short stacking energy: -102.786 Base-Backbone interact. energy: 0.491 local terms energy: -108.791988 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -453.975558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.975558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.038494 (E_RNA) where: Base-Base interactions energy: -304.294 where: short stacking energy: -145.799 Base-Backbone interact. energy: -0.051 local terms energy: -149.693106 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -452.980330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.980330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.153155 (E_RNA) where: Base-Base interactions energy: -315.171 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.004 local terms energy: -137.977732 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -42.606 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -440.394398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.394398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.415830 (E_RNA) where: Base-Base interactions energy: -302.370 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.080 local terms energy: -137.965969 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -36.202 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -442.426077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.426077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.609442 (E_RNA) where: Base-Base interactions energy: -297.633 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.359 local terms energy: -144.617021 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -40.874 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -416.805967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.805967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.122965 (E_RNA) where: Base-Base interactions energy: -287.665 where: short stacking energy: -139.177 Base-Backbone interact. energy: -1.994 local terms energy: -127.464423 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -392.769728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.769728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.962430 (E_RNA) where: Base-Base interactions energy: -266.778 where: short stacking energy: -119.118 Base-Backbone interact. energy: -0.165 local terms energy: -126.019481 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -35.998 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -398.085742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.085742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.286426 (E_RNA) where: Base-Base interactions energy: -276.930 where: short stacking energy: -115.525 Base-Backbone interact. energy: -0.360 local terms energy: -120.997233 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -380.817485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.817485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.007514 (E_RNA) where: Base-Base interactions energy: -263.366 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.073 local terms energy: -117.568633 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -27.653 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: 72 Temperature: 1.300000 Total energy: -311.273756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.273756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.413150 (E_RNA) where: Base-Base interactions energy: -190.078 where: short stacking energy: -86.582 Base-Backbone interact. energy: -0.370 local terms energy: -120.964761 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -290.777450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.777450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.980651 (E_RNA) where: Base-Base interactions energy: -181.995 where: short stacking energy: -86.829 Base-Backbone interact. energy: -0.650 local terms energy: -108.335618 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -460.326565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.326565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.384274 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.054 local terms energy: -142.099427 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -440.145619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.145619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.176637 (E_RNA) where: Base-Base interactions energy: -304.117 where: short stacking energy: -125.506 Base-Backbone interact. energy: -0.063 local terms energy: -135.996651 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -438.622503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.622503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.849488 (E_RNA) where: Base-Base interactions energy: -303.171 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.083 local terms energy: -135.595533 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -434.543939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.543939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.991385 (E_RNA) where: Base-Base interactions energy: -300.938 where: short stacking energy: -131.622 Base-Backbone interact. energy: -0.166 local terms energy: -133.886845 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -415.341031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.341031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.461822 (E_RNA) where: Base-Base interactions energy: -284.350 where: short stacking energy: -129.375 Base-Backbone interact. energy: -0.621 local terms energy: -130.490743 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -381.000097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.000097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.254133 (E_RNA) where: Base-Base interactions energy: -259.144 where: short stacking energy: -111.476 Base-Backbone interact. energy: -0.002 local terms energy: -122.108985 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -390.028279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.028279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.288223 (E_RNA) where: Base-Base interactions energy: -260.660 where: short stacking energy: -111.189 Base-Backbone interact. energy: -1.500 local terms energy: -128.128278 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -352.457055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.457055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.928209 (E_RNA) where: Base-Base interactions energy: -235.898 where: short stacking energy: -107.674 Base-Backbone interact. energy: -0.171 local terms energy: -116.858727 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -29.913 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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -325.383565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.383565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.276851 (E_RNA) where: Base-Base interactions energy: -223.167 where: short stacking energy: -107.596 Base-Backbone interact. energy: 0.432 local terms energy: -103.541713 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -28.021 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -329.222893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.222893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.344498 (E_RNA) where: Base-Base interactions energy: -228.794 where: short stacking energy: -91.219 Base-Backbone interact. energy: 0.525 local terms energy: -101.075431 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -452.694016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.694016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.725612 (E_RNA) where: Base-Base interactions energy: -312.913 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.226 local terms energy: -139.586668 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -448.595694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.595694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.623773 (E_RNA) where: Base-Base interactions energy: -305.348 where: short stacking energy: -123.905 Base-Backbone interact. energy: -0.975 local terms energy: -142.300104 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -35.805 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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -443.721786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.721786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.873455 (E_RNA) where: Base-Base interactions energy: -305.331 where: short stacking energy: -134.971 Base-Backbone interact. energy: -0.519 local terms energy: -138.023742 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -41.393 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: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -421.855418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.855418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.168086 (E_RNA) where: Base-Base interactions energy: -293.690 where: short stacking energy: -126.204 Base-Backbone interact. energy: -0.548 local terms energy: -127.930614 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -419.546265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.546265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.780054 (E_RNA) where: Base-Base interactions energy: -286.141 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.057 local terms energy: -133.581697 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -380.271192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.271192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.320159 (E_RNA) where: Base-Base interactions energy: -267.044 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.353 local terms energy: -112.922631 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -34.738 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: 74 Temperature: 1.200000 Total energy: -397.410482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.410482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.477588 (E_RNA) where: Base-Base interactions energy: -277.301 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.218 local terms energy: -119.958888 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -34.758 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: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -353.297019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.297019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.310359 (E_RNA) where: Base-Base interactions energy: -245.808 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.593 local terms energy: -106.909897 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -24.525 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: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -361.088243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.088243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.359696 (E_RNA) where: Base-Base interactions energy: -245.300 where: short stacking energy: -103.149 Base-Backbone interact. energy: -0.367 local terms energy: -115.692248 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -18.786 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: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -336.512198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.512198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.965559 (E_RNA) where: Base-Base interactions energy: -228.389 where: short stacking energy: -101.003 Base-Backbone interact. energy: 0.219 local terms energy: -108.795437 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -24.763 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: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -453.206677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.206677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.216312 (E_RNA) where: Base-Base interactions energy: -310.695 where: short stacking energy: -129.056 Base-Backbone interact. energy: -0.628 local terms energy: -141.893067 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -446.374275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.374275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.681041 (E_RNA) where: Base-Base interactions energy: -305.048 where: short stacking energy: -139.795 Base-Backbone interact. energy: 0.996 local terms energy: -142.628911 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -432.562933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.562933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.812185 (E_RNA) where: Base-Base interactions energy: -296.729 where: short stacking energy: -136.715 Base-Backbone interact. energy: 0.699 local terms energy: -136.782258 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -437.192316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.192316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.326802 (E_RNA) where: Base-Base interactions energy: -300.265 where: short stacking energy: -132.727 Base-Backbone interact. energy: -0.009 local terms energy: -137.051872 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -38.160 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: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -412.684945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.684945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.820371 (E_RNA) where: Base-Base interactions energy: -280.962 where: short stacking energy: -122.886 Base-Backbone interact. energy: -0.043 local terms energy: -131.815506 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -35.017 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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -405.261085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.261085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.464489 (E_RNA) where: Base-Base interactions energy: -277.550 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.096 local terms energy: -127.818843 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -31.130 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -369.497782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.497782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.659387 (E_RNA) where: Base-Base interactions energy: -263.098 where: short stacking energy: -113.903 Base-Backbone interact. energy: 0.173 local terms energy: -106.733802 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -345.842561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.842561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.981317 (E_RNA) where: Base-Base interactions energy: -244.239 where: short stacking energy: -99.982 Base-Backbone interact. energy: -0.368 local terms energy: -101.374783 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -24.742 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: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -365.566045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.566045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.713407 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -131.085 Base-Backbone interact. energy: -0.912 local terms energy: -108.059734 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -32.302 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: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -302.238362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.238362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.389505 (E_RNA) where: Base-Base interactions energy: -197.623 where: short stacking energy: -101.720 Base-Backbone interact. energy: -0.373 local terms energy: -104.393716 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -27.514 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: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -464.332548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.332548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.383663 (E_RNA) where: Base-Base interactions energy: -311.368 where: short stacking energy: -140.770 Base-Backbone interact. energy: 0.257 local terms energy: -153.273020 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -454.526717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.526717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.672553 (E_RNA) where: Base-Base interactions energy: -311.300 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.055 local terms energy: -143.317528 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -42.830 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: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -439.790801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.790801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.825820 (E_RNA) where: Base-Base interactions energy: -311.334 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.366 local terms energy: -128.125576 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -435.733634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.733634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.829891 (E_RNA) where: Base-Base interactions energy: -294.939 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.675 local terms energy: -140.216216 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -41.247 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -426.575814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.575814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.589835 (E_RNA) where: Base-Base interactions energy: -290.176 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.046 local terms energy: -136.368188 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -402.150959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.150959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.333515 (E_RNA) where: Base-Base interactions energy: -276.683 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.019 local terms energy: -125.631797 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -36.712 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -370.482449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.482449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.630490 (E_RNA) where: Base-Base interactions energy: -264.172 where: short stacking energy: -111.587 Base-Backbone interact. energy: -0.397 local terms energy: -106.061755 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -25.394 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -365.459866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.459866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.854312 (E_RNA) where: Base-Base interactions energy: -259.139 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.047 local terms energy: -106.668012 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -365.333407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.333407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.584641 (E_RNA) where: Base-Base interactions energy: -241.018 where: short stacking energy: -107.561 Base-Backbone interact. energy: -0.565 local terms energy: -124.001310 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -288.122178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.122178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.134339 (E_RNA) where: Base-Base interactions energy: -191.307 where: short stacking energy: -94.192 Base-Backbone interact. energy: 0.486 local terms energy: -97.313783 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -19.306 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: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -458.706911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.706911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.805296 (E_RNA) where: Base-Base interactions energy: -315.323 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.687 local terms energy: -142.795477 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -451.802691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.802691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.917941 (E_RNA) where: Base-Base interactions energy: -311.526 where: short stacking energy: -130.381 Base-Backbone interact. energy: -0.371 local terms energy: -140.020916 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -39.021 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: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -442.090298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.090298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.129773 (E_RNA) where: Base-Base interactions energy: -297.329 where: short stacking energy: -128.368 Base-Backbone interact. energy: -0.307 local terms energy: -144.494294 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -37.895 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -425.531962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.531962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.579068 (E_RNA) where: Base-Base interactions energy: -295.794 where: short stacking energy: -129.780 Base-Backbone interact. energy: -0.391 local terms energy: -129.393960 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -35.507 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: 77 Temperature: 1.100000 Total energy: -413.349727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.349727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.412755 (E_RNA) where: Base-Base interactions energy: -284.482 where: short stacking energy: -127.348 Base-Backbone interact. energy: -0.395 local terms energy: -128.535910 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -414.546894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.546894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.673174 (E_RNA) where: Base-Base interactions energy: -294.830 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.682 local terms energy: -119.161351 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -356.550363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.550363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.553381 (E_RNA) where: Base-Base interactions energy: -242.836 where: short stacking energy: -88.901 Base-Backbone interact. energy: -0.502 local terms energy: -113.214761 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -20.487 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -375.432253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.432253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.632618 (E_RNA) where: Base-Base interactions energy: -245.004 where: short stacking energy: -108.136 Base-Backbone interact. energy: -0.652 local terms energy: -129.976506 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -371.506232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.506232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.582612 (E_RNA) where: Base-Base interactions energy: -251.738 where: short stacking energy: -115.694 Base-Backbone interact. energy: -0.121 local terms energy: -119.724049 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -287.463610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.463610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.848116 (E_RNA) where: Base-Base interactions energy: -179.673 where: short stacking energy: -86.434 Base-Backbone interact. energy: -0.156 local terms energy: -108.018527 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -16.587 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: 78 Temperature: 0.900000 Total energy: -456.756360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.756360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.929675 (E_RNA) where: Base-Base interactions energy: -317.718 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.100 local terms energy: -139.112240 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -34.439 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -441.082340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.082340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.134461 (E_RNA) where: Base-Base interactions energy: -300.363 where: short stacking energy: -147.100 Base-Backbone interact. energy: -0.374 local terms energy: -140.397012 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -39.353 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -444.762236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.762236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.798333 (E_RNA) where: Base-Base interactions energy: -305.810 where: short stacking energy: -135.181 Base-Backbone interact. energy: -0.635 local terms energy: -138.353599 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -413.342086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.342086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.530173 (E_RNA) where: Base-Base interactions energy: -275.646 where: short stacking energy: -111.161 Base-Backbone interact. energy: -0.152 local terms energy: -137.732283 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -426.031352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.031352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.198333 (E_RNA) where: Base-Base interactions energy: -293.955 where: short stacking energy: -124.691 Base-Backbone interact. energy: -1.134 local terms energy: -131.109633 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -405.787033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.787033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.787033 (E_RNA) where: Base-Base interactions energy: -271.034 where: short stacking energy: -122.800 Base-Backbone interact. energy: 0.059 local terms energy: -134.811651 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -388.015088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.015088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.056523 (E_RNA) where: Base-Base interactions energy: -266.694 where: short stacking energy: -115.155 Base-Backbone interact. energy: -0.318 local terms energy: -121.044239 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -27.840 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -356.878194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.878194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.264457 (E_RNA) where: Base-Base interactions energy: -253.664 where: short stacking energy: -112.278 Base-Backbone interact. energy: 0.640 local terms energy: -104.240681 where: bonds (distance) C4'-P energy: -10.763 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -348.359183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.359183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.859035 (E_RNA) where: Base-Base interactions energy: -229.862 where: short stacking energy: -103.604 Base-Backbone interact. energy: -0.060 local terms energy: -118.937734 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -29.990 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: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -291.722526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.722526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.362587 (E_RNA) where: Base-Base interactions energy: -189.895 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.204 local terms energy: -102.263278 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -453.150519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.150519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.482460 (E_RNA) where: Base-Base interactions energy: -311.849 where: short stacking energy: -129.543 Base-Backbone interact. energy: -0.025 local terms energy: -141.608630 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -39.846 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -443.495957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.495957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.625103 (E_RNA) where: Base-Base interactions energy: -301.668 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.081 local terms energy: -141.875432 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -448.391960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.391960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.840923 (E_RNA) where: Base-Base interactions energy: -311.026 where: short stacking energy: -129.715 Base-Backbone interact. energy: -0.322 local terms energy: -137.492930 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -425.461567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.461567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.550003 (E_RNA) where: Base-Base interactions energy: -287.140 where: short stacking energy: -128.626 Base-Backbone interact. energy: -1.275 local terms energy: -137.135237 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -37.188 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: 79 Temperature: 1.100000 Total energy: -400.515219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.515219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.534295 (E_RNA) where: Base-Base interactions energy: -276.385 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.464 local terms energy: -123.685892 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -28.840 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -389.740645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.740645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.780753 (E_RNA) where: Base-Base interactions energy: -275.437 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.448 local terms energy: -113.895174 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -402.659000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.659000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.806490 (E_RNA) where: Base-Base interactions energy: -275.065 where: short stacking energy: -125.214 Base-Backbone interact. energy: -0.287 local terms energy: -127.453804 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -36.400 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -362.326750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.326750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.351418 (E_RNA) where: Base-Base interactions energy: -254.290 where: short stacking energy: -105.358 Base-Backbone interact. energy: 0.841 local terms energy: -108.902875 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -24.383 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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -360.259920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.259920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.377464 (E_RNA) where: Base-Base interactions energy: -249.829 where: short stacking energy: -103.694 Base-Backbone interact. energy: -0.140 local terms energy: -110.408442 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -29.316 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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -297.414235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.414235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.650827 (E_RNA) where: Base-Base interactions energy: -184.524 where: short stacking energy: -82.290 Base-Backbone interact. energy: -1.113 local terms energy: -112.013546 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -461.500759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.500759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.598064 (E_RNA) where: Base-Base interactions energy: -307.673 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.037 local terms energy: -153.888409 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -449.567710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.567710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786120 (E_RNA) where: Base-Base interactions energy: -309.750 where: short stacking energy: -133.826 Base-Backbone interact. energy: -0.335 local terms energy: -139.701044 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -40.008 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -442.538788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.538788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.544999 (E_RNA) where: Base-Base interactions energy: -305.936 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.294 local terms energy: -136.315158 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -39.539 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -456.522208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.522208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.644220 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -126.890 Base-Backbone interact. energy: -0.393 local terms energy: -140.006623 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -399.504694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.504694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.532046 (E_RNA) where: Base-Base interactions energy: -274.905 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.019 local terms energy: -124.607481 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -397.949672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.949672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.222612 (E_RNA) where: Base-Base interactions energy: -274.926 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.072 local terms energy: -123.225051 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -375.916400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.916400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.989220 (E_RNA) where: Base-Base interactions energy: -245.392 where: short stacking energy: -109.070 Base-Backbone interact. energy: -0.102 local terms energy: -130.494959 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -35.118 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -401.887586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.887586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.856804 (E_RNA) where: Base-Base interactions energy: -273.890 where: short stacking energy: -126.708 Base-Backbone interact. energy: 0.171 local terms energy: -129.137884 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -353.990179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.990179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.103229 (E_RNA) where: Base-Base interactions energy: -251.597 where: short stacking energy: -104.379 Base-Backbone interact. energy: -0.046 local terms energy: -102.460002 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -22.564 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: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -299.012341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.012341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.073200 (E_RNA) where: Base-Base interactions energy: -196.570 where: short stacking energy: -89.797 Base-Backbone interact. energy: -1.230 local terms energy: -101.272906 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -22.717 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: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -466.718792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.718792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.764381 (E_RNA) where: Base-Base interactions energy: -309.052 where: short stacking energy: -142.853 Base-Backbone interact. energy: 0.298 local terms energy: -158.010447 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -454.577810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.577810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.846797 (E_RNA) where: Base-Base interactions energy: -308.153 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.466 local terms energy: -146.228315 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -444.580419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.580419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.675907 (E_RNA) where: Base-Base interactions energy: -304.009 where: short stacking energy: -140.032 Base-Backbone interact. energy: -0.328 local terms energy: -140.338627 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -42.460 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -442.678901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.678901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.969651 (E_RNA) where: Base-Base interactions energy: -305.044 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.375 local terms energy: -137.551092 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -417.077359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.077359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.493205 (E_RNA) where: Base-Base interactions energy: -289.172 where: short stacking energy: -123.801 Base-Backbone interact. energy: -0.496 local terms energy: -127.824559 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -25.413 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -389.229049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.229049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.237523 (E_RNA) where: Base-Base interactions energy: -268.821 where: short stacking energy: -117.286 Base-Backbone interact. energy: 0.802 local terms energy: -121.218089 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -385.681758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.681758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.697021 (E_RNA) where: Base-Base interactions energy: -260.837 where: short stacking energy: -106.847 Base-Backbone interact. energy: -0.236 local terms energy: -124.624130 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -344.031913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.031913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.270998 (E_RNA) where: Base-Base interactions energy: -233.030 where: short stacking energy: -104.845 Base-Backbone interact. energy: 2.079 local terms energy: -113.320245 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -383.075998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.075998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.157178 (E_RNA) where: Base-Base interactions energy: -269.177 where: short stacking energy: -109.381 Base-Backbone interact. energy: -0.052 local terms energy: -114.928776 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -294.992473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.992473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.999458 (E_RNA) where: Base-Base interactions energy: -192.986 where: short stacking energy: -87.623 Base-Backbone interact. energy: 0.242 local terms energy: -102.255369 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -463.639206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.639206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.941153 (E_RNA) where: Base-Base interactions energy: -309.473 where: short stacking energy: -138.774 Base-Backbone interact. energy: -0.366 local terms energy: -154.102613 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -467.877665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.877665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.922910 (E_RNA) where: Base-Base interactions energy: -323.479 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.005 local terms energy: -144.438690 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -42.405 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -432.855849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.855849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.938664 (E_RNA) where: Base-Base interactions energy: -289.690 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.046 local terms energy: -143.203418 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -442.568640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.568640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.654424 (E_RNA) where: Base-Base interactions energy: -309.388 where: short stacking energy: -117.765 Base-Backbone interact. energy: -0.707 local terms energy: -132.559465 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -34.279 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: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -409.625593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.625593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.765129 (E_RNA) where: Base-Base interactions energy: -281.531 where: short stacking energy: -120.967 Base-Backbone interact. energy: -1.204 local terms energy: -127.029727 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -29.919 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -396.566219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.566219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.610375 (E_RNA) where: Base-Base interactions energy: -270.503 where: short stacking energy: -107.661 Base-Backbone interact. energy: -0.605 local terms energy: -125.502381 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -369.861314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.861314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.020119 (E_RNA) where: Base-Base interactions energy: -248.484 where: short stacking energy: -109.163 Base-Backbone interact. energy: 0.090 local terms energy: -121.626234 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -29.945 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -380.371152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.371152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.522461 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.960 local terms energy: -121.067824 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -32.777 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: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -352.317849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.317849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.348302 (E_RNA) where: Base-Base interactions energy: -239.382 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.422 local terms energy: -112.544903 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -300.228957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.228957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.923163 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -86.922 Base-Backbone interact. energy: -1.919 local terms energy: -101.793948 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -14.621 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -465.114203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.114203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.230296 (E_RNA) where: Base-Base interactions energy: -326.867 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.631 local terms energy: -137.732466 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -432.381265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.381265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.666822 (E_RNA) where: Base-Base interactions energy: -293.189 where: short stacking energy: -130.091 Base-Backbone interact. energy: -0.293 local terms energy: -139.184409 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -440.655060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.655060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.755519 (E_RNA) where: Base-Base interactions energy: -300.095 where: short stacking energy: -126.515 Base-Backbone interact. energy: -0.929 local terms energy: -139.731342 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -39.130 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: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -432.611556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.611556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.810941 (E_RNA) where: Base-Base interactions energy: -297.506 where: short stacking energy: -127.093 Base-Backbone interact. energy: 0.150 local terms energy: -135.454905 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -407.826346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.826346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.908177 (E_RNA) where: Base-Base interactions energy: -278.668 where: short stacking energy: -123.171 Base-Backbone interact. energy: -1.208 local terms energy: -128.031705 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -33.502 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -381.058962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.058962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.043643 (E_RNA) where: Base-Base interactions energy: -258.384 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.171 local terms energy: -123.488586 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -31.898 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: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -373.755785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.755785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.866112 (E_RNA) where: Base-Base interactions energy: -258.071 where: short stacking energy: -120.011 Base-Backbone interact. energy: -0.814 local terms energy: -114.981700 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -33.091 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -391.138213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.138213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.198404 (E_RNA) where: Base-Base interactions energy: -279.183 where: short stacking energy: -123.352 Base-Backbone interact. energy: -0.299 local terms energy: -111.716671 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -31.065 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: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -369.440436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.440436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.622992 (E_RNA) where: Base-Base interactions energy: -258.120 where: short stacking energy: -112.256 Base-Backbone interact. energy: -0.049 local terms energy: -111.454182 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -26.642 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: 83 Temperature: 1.350000 Total energy: -284.269189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.269189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.457295 (E_RNA) where: Base-Base interactions energy: -195.052 where: short stacking energy: -79.628 Base-Backbone interact. energy: 1.086 local terms energy: -90.491357 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -440.365720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.365720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.589856 (E_RNA) where: Base-Base interactions energy: -292.062 where: short stacking energy: -137.034 Base-Backbone interact. energy: -0.587 local terms energy: -147.940864 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -37.076 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: 84 Temperature: 0.950000 Total energy: -451.915195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.915195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.287164 (E_RNA) where: Base-Base interactions energy: -313.022 where: short stacking energy: -144.286 Base-Backbone interact. energy: -0.022 local terms energy: -139.243729 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -453.933724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.933724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.098285 (E_RNA) where: Base-Base interactions energy: -311.117 where: short stacking energy: -136.474 Base-Backbone interact. energy: -0.006 local terms energy: -142.976189 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -43.029 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -431.067358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.067358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.096010 (E_RNA) where: Base-Base interactions energy: -287.129 where: short stacking energy: -117.137 Base-Backbone interact. energy: -0.349 local terms energy: -143.618311 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -415.286626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.286626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.309802 (E_RNA) where: Base-Base interactions energy: -282.139 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.373 local terms energy: -132.797569 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -33.770 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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -390.445708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.445708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.446553 (E_RNA) where: Base-Base interactions energy: -273.423 where: short stacking energy: -110.107 Base-Backbone interact. energy: -1.027 local terms energy: -115.996547 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -29.608 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -404.093441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.093441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.362050 (E_RNA) where: Base-Base interactions energy: -276.167 where: short stacking energy: -129.906 Base-Backbone interact. energy: -0.480 local terms energy: -127.715721 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -370.761188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.761188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.785109 (E_RNA) where: Base-Base interactions energy: -255.027 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.316 local terms energy: -115.441560 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -30.149 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: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -377.337021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.337021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.413896 (E_RNA) where: Base-Base interactions energy: -267.941 where: short stacking energy: -115.605 Base-Backbone interact. energy: -0.020 local terms energy: -109.453102 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -298.381047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.381047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.398442 (E_RNA) where: Base-Base interactions energy: -181.594 where: short stacking energy: -79.848 Base-Backbone interact. energy: -0.206 local terms energy: -116.598945 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -21.712 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: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -440.346826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.346826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.517291 (E_RNA) where: Base-Base interactions energy: -303.703 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.447 local terms energy: -136.367415 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -40.265 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: 85 Temperature: 0.950000 Total energy: -455.209034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.209034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541776 (E_RNA) where: Base-Base interactions energy: -319.245 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.014 local terms energy: -136.283166 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -437.235891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.235891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.630089 (E_RNA) where: Base-Base interactions energy: -304.089 where: short stacking energy: -126.708 Base-Backbone interact. energy: -0.336 local terms energy: -133.205844 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -428.929733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.929733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.946128 (E_RNA) where: Base-Base interactions energy: -295.283 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.115 local terms energy: -133.547370 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -404.903597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.903597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.061122 (E_RNA) where: Base-Base interactions energy: -281.062 where: short stacking energy: -116.944 Base-Backbone interact. energy: -0.353 local terms energy: -123.646059 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -35.353 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -400.657607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.657607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.820597 (E_RNA) where: Base-Base interactions energy: -280.325 where: short stacking energy: -131.172 Base-Backbone interact. energy: 0.918 local terms energy: -121.414276 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -393.025347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.025347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.038191 (E_RNA) where: Base-Base interactions energy: -276.745 where: short stacking energy: -117.644 Base-Backbone interact. energy: -0.660 local terms energy: -115.632827 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -403.618910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.618910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.825183 (E_RNA) where: Base-Base interactions energy: -278.462 where: short stacking energy: -122.188 Base-Backbone interact. energy: -0.949 local terms energy: -124.413570 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -355.110662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.110662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.229531 (E_RNA) where: Base-Base interactions energy: -257.971 where: short stacking energy: -99.387 Base-Backbone interact. energy: -1.080 local terms energy: -96.178666 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -25.226 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: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -294.515922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.515922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.849546 (E_RNA) where: Base-Base interactions energy: -199.578 where: short stacking energy: -82.324 Base-Backbone interact. energy: -1.531 local terms energy: -93.739891 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -474.170294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.170294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.327059 (E_RNA) where: Base-Base interactions energy: -329.422 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.021 local terms energy: -144.884699 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -40.803 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: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -449.268186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.268186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.280319 (E_RNA) where: Base-Base interactions energy: -302.945 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.059 local terms energy: -146.276328 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -440.392481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.392481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.496954 (E_RNA) where: Base-Base interactions energy: -298.224 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.744 local terms energy: -141.528755 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -418.252447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.252447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.268302 (E_RNA) where: Base-Base interactions energy: -288.090 where: short stacking energy: -142.079 Base-Backbone interact. energy: -0.465 local terms energy: -129.713749 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -418.219082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.219082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.426688 (E_RNA) where: Base-Base interactions energy: -279.536 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.039 local terms energy: -138.851728 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -34.779 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -405.624657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.624657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.774605 (E_RNA) where: Base-Base interactions energy: -287.080 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.205 local terms energy: -118.490229 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -391.513270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.513270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.544565 (E_RNA) where: Base-Base interactions energy: -276.111 where: short stacking energy: -108.746 Base-Backbone interact. energy: -0.805 local terms energy: -114.628560 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -385.965972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.965972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.254312 (E_RNA) where: Base-Base interactions energy: -260.100 where: short stacking energy: -101.731 Base-Backbone interact. energy: -0.193 local terms energy: -125.961185 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -358.199728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.199728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.569378 (E_RNA) where: Base-Base interactions energy: -251.521 where: short stacking energy: -114.247 Base-Backbone interact. energy: -0.704 local terms energy: -106.344598 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -29.384 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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -339.045373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.045373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.116842 (E_RNA) where: Base-Base interactions energy: -227.999 where: short stacking energy: -94.871 Base-Backbone interact. energy: -0.063 local terms energy: -111.054886 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -457.746759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.746759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.746999 (E_RNA) where: Base-Base interactions energy: -314.916 where: short stacking energy: -141.103 Base-Backbone interact. energy: -0.052 local terms energy: -142.779595 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -41.231 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -451.136362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.136362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.253044 (E_RNA) where: Base-Base interactions energy: -304.477 where: short stacking energy: -139.531 Base-Backbone interact. energy: 0.713 local terms energy: -147.489804 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -46.019 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: 87 Temperature: 1.000000 Total energy: -436.836982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.836982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.951805 (E_RNA) where: Base-Base interactions energy: -297.941 where: short stacking energy: -143.086 Base-Backbone interact. energy: 0.396 local terms energy: -139.406062 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -39.013 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -418.873138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.873138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.906725 (E_RNA) where: Base-Base interactions energy: -290.476 where: short stacking energy: -130.104 Base-Backbone interact. energy: -0.006 local terms energy: -128.424799 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -419.821106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.821106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.101750 (E_RNA) where: Base-Base interactions energy: -293.637 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.854 local terms energy: -125.610295 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -38.644 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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -397.675550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.675550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.019629 (E_RNA) where: Base-Base interactions energy: -287.272 where: short stacking energy: -112.389 Base-Backbone interact. energy: -0.362 local terms energy: -110.385141 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -29.344 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: 87 Temperature: 1.200000 Total energy: -395.332926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.332926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.430254 (E_RNA) where: Base-Base interactions energy: -273.900 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.001 local terms energy: -121.529148 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -392.100938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.100938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.123066 (E_RNA) where: Base-Base interactions energy: -259.795 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.202 local terms energy: -132.126041 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -361.142985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.142985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.456939 (E_RNA) where: Base-Base interactions energy: -244.030 where: short stacking energy: -98.304 Base-Backbone interact. energy: -0.129 local terms energy: -117.298190 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -344.924087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.924087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.259986 (E_RNA) where: Base-Base interactions energy: -233.677 where: short stacking energy: -100.174 Base-Backbone interact. energy: -0.586 local terms energy: -110.996883 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -452.840405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.840405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.048250 (E_RNA) where: Base-Base interactions energy: -304.788 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.155 local terms energy: -148.104894 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -452.529169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.529169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.698120 (E_RNA) where: Base-Base interactions energy: -307.391 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.005 local terms energy: -145.301745 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -451.917776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.917776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.965753 (E_RNA) where: Base-Base interactions energy: -304.920 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.006 local terms energy: -147.039714 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -43.456 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: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -414.067726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.067726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.089714 (E_RNA) where: Base-Base interactions energy: -274.876 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.590 local terms energy: -138.623125 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -34.997 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -420.195511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.195511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.426296 (E_RNA) where: Base-Base interactions energy: -297.662 where: short stacking energy: -122.900 Base-Backbone interact. energy: -0.605 local terms energy: -122.159695 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -398.910630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.910630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.222607 (E_RNA) where: Base-Base interactions energy: -281.067 where: short stacking energy: -109.776 Base-Backbone interact. energy: -0.267 local terms energy: -117.887929 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -24.905 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: 88 Temperature: 1.200000 Total energy: -397.179407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.179407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.729422 (E_RNA) where: Base-Base interactions energy: -268.057 where: short stacking energy: -120.867 Base-Backbone interact. energy: -0.128 local terms energy: -129.544228 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -31.741 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -360.805878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.805878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.982434 (E_RNA) where: Base-Base interactions energy: -248.099 where: short stacking energy: -102.992 Base-Backbone interact. energy: 0.299 local terms energy: -113.182638 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -373.493519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.493519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.628869 (E_RNA) where: Base-Base interactions energy: -265.862 where: short stacking energy: -120.587 Base-Backbone interact. energy: -0.353 local terms energy: -107.413659 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -390.385840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.385840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.685038 (E_RNA) where: Base-Base interactions energy: -279.358 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.012 local terms energy: -111.314712 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -10.978 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -459.545366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.545366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.582906 (E_RNA) where: Base-Base interactions energy: -315.093 where: short stacking energy: -149.922 Base-Backbone interact. energy: -2.521 local terms energy: -141.969210 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -42.992 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: 89 Temperature: 0.950000 Total energy: -440.481526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.481526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.560182 (E_RNA) where: Base-Base interactions energy: -301.512 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.337 local terms energy: -138.711032 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -448.290118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.290118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.349841 (E_RNA) where: Base-Base interactions energy: -308.224 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.898 local terms energy: -139.227933 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -44.928 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -425.242357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.242357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.312146 (E_RNA) where: Base-Base interactions energy: -283.868 where: short stacking energy: -124.965 Base-Backbone interact. energy: -0.442 local terms energy: -141.001674 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -408.147299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.147299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.264315 (E_RNA) where: Base-Base interactions energy: -276.055 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.047 local terms energy: -132.162118 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -35.654 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -395.464649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.464649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.937854 (E_RNA) where: Base-Base interactions energy: -274.425 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.858 local terms energy: -120.655172 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -385.030100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.030100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.282986 (E_RNA) where: Base-Base interactions energy: -275.712 where: short stacking energy: -108.665 Base-Backbone interact. energy: 0.661 local terms energy: -110.232094 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -25.335 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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -381.753641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.753641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.115891 (E_RNA) where: Base-Base interactions energy: -263.348 where: short stacking energy: -115.722 Base-Backbone interact. energy: -0.058 local terms energy: -118.710465 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -357.735418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.735418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.090064 (E_RNA) where: Base-Base interactions energy: -255.329 where: short stacking energy: -96.373 Base-Backbone interact. energy: -0.263 local terms energy: -102.497361 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -377.249867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.249867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.273662 (E_RNA) where: Base-Base interactions energy: -265.456 where: short stacking energy: -113.622 Base-Backbone interact. energy: -0.179 local terms energy: -111.638151 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -30.246 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: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -460.890625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.890625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.055237 (E_RNA) where: Base-Base interactions energy: -312.788 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.189 local terms energy: -148.078664 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -42.465 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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -449.097252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.097252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.097252 (E_RNA) where: Base-Base interactions energy: -309.258 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.014 local terms energy: -139.825694 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -41.717 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: 90 Temperature: 1.000000 Total energy: -446.399750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.399750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.408047 (E_RNA) where: Base-Base interactions energy: -309.412 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.674 local terms energy: -136.322524 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -44.226 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -421.582446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.582446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.842113 (E_RNA) where: Base-Base interactions energy: -287.718 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.010 local terms energy: -134.113933 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -37.198 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: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -406.058263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.058263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.267532 (E_RNA) where: Base-Base interactions energy: -273.575 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.074 local terms energy: -132.618926 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -398.806137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.806137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.170448 (E_RNA) where: Base-Base interactions energy: -280.679 where: short stacking energy: -131.479 Base-Backbone interact. energy: -0.274 local terms energy: -118.217315 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -399.087331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.087331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.520634 (E_RNA) where: Base-Base interactions energy: -275.352 where: short stacking energy: -110.564 Base-Backbone interact. energy: -1.202 local terms energy: -122.967397 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -373.352606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.352606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.426862 (E_RNA) where: Base-Base interactions energy: -257.367 where: short stacking energy: -106.218 Base-Backbone interact. energy: 2.135 local terms energy: -118.194948 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -27.119 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -386.751972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.751972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.848132 (E_RNA) where: Base-Base interactions energy: -263.949 where: short stacking energy: -107.702 Base-Backbone interact. energy: -1.005 local terms energy: -121.893617 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -344.243776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.243776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.251442 (E_RNA) where: Base-Base interactions energy: -244.581 where: short stacking energy: -97.091 Base-Backbone interact. energy: -0.021 local terms energy: -99.649284 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -22.072 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: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -451.852190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.852190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.970684 (E_RNA) where: Base-Base interactions energy: -305.735 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.006 local terms energy: -146.229671 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -41.698 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: 91 Temperature: 0.950000 Total energy: -454.372855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.372855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.608462 (E_RNA) where: Base-Base interactions energy: -304.010 where: short stacking energy: -136.279 Base-Backbone interact. energy: -0.086 local terms energy: -150.512697 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -42.077 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: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -434.742810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.742810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.842918 (E_RNA) where: Base-Base interactions energy: -292.239 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.208 local terms energy: -142.396616 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -412.971499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.971499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.198627 (E_RNA) where: Base-Base interactions energy: -277.524 where: short stacking energy: -129.526 Base-Backbone interact. energy: -0.048 local terms energy: -135.627271 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -35.921 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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -432.289354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.289354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.312889 (E_RNA) where: Base-Base interactions energy: -294.020 where: short stacking energy: -125.465 Base-Backbone interact. energy: -0.101 local terms energy: -138.191755 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -397.972968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.972968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.005156 (E_RNA) where: Base-Base interactions energy: -273.555 where: short stacking energy: -113.886 Base-Backbone interact. energy: -0.673 local terms energy: -123.777762 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -33.003 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -400.743476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.743476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.197698 (E_RNA) where: Base-Base interactions energy: -267.823 where: short stacking energy: -122.302 Base-Backbone interact. energy: -1.485 local terms energy: -131.889487 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -36.522 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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -404.024597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.024597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.271782 (E_RNA) where: Base-Base interactions energy: -278.526 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.409 local terms energy: -125.336548 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -28.772 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -375.226432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.226432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.484716 (E_RNA) where: Base-Base interactions energy: -263.300 where: short stacking energy: -102.925 Base-Backbone interact. energy: -0.752 local terms energy: -111.432363 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -356.505961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.505961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.796051 (E_RNA) where: Base-Base interactions energy: -241.211 where: short stacking energy: -96.600 Base-Backbone interact. energy: -1.368 local terms energy: -114.217210 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -461.343059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.343059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.408501 (E_RNA) where: Base-Base interactions energy: -321.628 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.009 local terms energy: -139.771939 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -42.251 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -451.903119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.903119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.313956 (E_RNA) where: Base-Base interactions energy: -307.111 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.101 local terms energy: -145.102388 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -41.489 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -436.186195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.186195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.472224 (E_RNA) where: Base-Base interactions energy: -289.783 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.069 local terms energy: -146.619408 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -41.926 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -436.160632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.160632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.324619 (E_RNA) where: Base-Base interactions energy: -295.023 where: short stacking energy: -135.900 Base-Backbone interact. energy: -0.455 local terms energy: -140.846175 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -410.084214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.084214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.182818 (E_RNA) where: Base-Base interactions energy: -285.696 where: short stacking energy: -114.696 Base-Backbone interact. energy: -1.307 local terms energy: -123.179583 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -413.435888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.435888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.545977 (E_RNA) where: Base-Base interactions energy: -275.559 where: short stacking energy: -118.016 Base-Backbone interact. energy: -0.049 local terms energy: -137.937332 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -388.695496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.695496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.964617 (E_RNA) where: Base-Base interactions energy: -271.686 where: short stacking energy: -105.106 Base-Backbone interact. energy: -0.031 local terms energy: -117.247292 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -389.521558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.521558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.194180 (E_RNA) where: Base-Base interactions energy: -259.922 where: short stacking energy: -115.579 Base-Backbone interact. energy: -0.239 local terms energy: -130.032665 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -346.957779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.957779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.279607 (E_RNA) where: Base-Base interactions energy: -224.229 where: short stacking energy: -104.804 Base-Backbone interact. energy: -0.801 local terms energy: -122.249602 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -376.576056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.576056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.724974 (E_RNA) where: Base-Base interactions energy: -268.985 where: short stacking energy: -125.712 Base-Backbone interact. energy: 0.014 local terms energy: -107.753256 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -464.869473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.869473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.953468 (E_RNA) where: Base-Base interactions energy: -319.186 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.368 local terms energy: -145.399166 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -453.802055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.804293 (E_RNA) where: Base-Base interactions energy: -318.938 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.609 local terms energy: -134.256703 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -43.101 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -432.231442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.231442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.565531 (E_RNA) where: Base-Base interactions energy: -287.391 where: short stacking energy: -128.488 Base-Backbone interact. energy: -1.040 local terms energy: -144.134504 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -435.643070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.643070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.804637 (E_RNA) where: Base-Base interactions energy: -303.252 where: short stacking energy: -127.931 Base-Backbone interact. energy: -0.226 local terms energy: -132.326144 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -35.761 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -422.595356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.595356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.947555 (E_RNA) where: Base-Base interactions energy: -296.256 where: short stacking energy: -131.376 Base-Backbone interact. energy: -0.186 local terms energy: -126.505525 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -389.754593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.754593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.919158 (E_RNA) where: Base-Base interactions energy: -261.385 where: short stacking energy: -118.542 Base-Backbone interact. energy: -0.634 local terms energy: -127.900093 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -405.536057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.536057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.536057 (E_RNA) where: Base-Base interactions energy: -274.158 where: short stacking energy: -130.962 Base-Backbone interact. energy: -0.081 local terms energy: -131.297500 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -382.711414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.711414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.823376 (E_RNA) where: Base-Base interactions energy: -247.990 where: short stacking energy: -108.576 Base-Backbone interact. energy: -0.706 local terms energy: -134.127598 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -34.071 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -375.936062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.936062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.067711 (E_RNA) where: Base-Base interactions energy: -255.373 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.095 local terms energy: -120.599394 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -35.489 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: 93 Temperature: 1.350000 Total energy: -352.367589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.367589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.408907 (E_RNA) where: Base-Base interactions energy: -240.753 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.612 local terms energy: -111.044211 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -31.815 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -463.972668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.972668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.989294 (E_RNA) where: Base-Base interactions energy: -319.530 where: short stacking energy: -136.783 Base-Backbone interact. energy: -0.474 local terms energy: -143.985216 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -444.227105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.227105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.385122 (E_RNA) where: Base-Base interactions energy: -302.762 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.091 local terms energy: -141.532331 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -433.028411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.028411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.199376 (E_RNA) where: Base-Base interactions energy: -294.551 where: short stacking energy: -130.617 Base-Backbone interact. energy: -0.148 local terms energy: -138.501237 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -419.410290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.410290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.597239 (E_RNA) where: Base-Base interactions energy: -287.900 where: short stacking energy: -116.147 Base-Backbone interact. energy: -1.917 local terms energy: -129.779810 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -410.426845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.426845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.520633 (E_RNA) where: Base-Base interactions energy: -288.179 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.358 local terms energy: -121.983613 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -29.010 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -392.246791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.246791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.454841 (E_RNA) where: Base-Base interactions energy: -270.274 where: short stacking energy: -118.005 Base-Backbone interact. energy: 1.111 local terms energy: -123.291714 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -410.738045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.738045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.929968 (E_RNA) where: Base-Base interactions energy: -288.032 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.095 local terms energy: -122.802637 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -385.571993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.571993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.627722 (E_RNA) where: Base-Base interactions energy: -267.429 where: short stacking energy: -120.435 Base-Backbone interact. energy: -0.109 local terms energy: -118.089950 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -332.447558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.447558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.465242 (E_RNA) where: Base-Base interactions energy: -233.275 where: short stacking energy: -92.884 Base-Backbone interact. energy: 1.267 local terms energy: -100.456566 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -20.300 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: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -393.031326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.031326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.224601 (E_RNA) where: Base-Base interactions energy: -276.018 where: short stacking energy: -114.920 Base-Backbone interact. energy: -0.046 local terms energy: -117.160490 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -462.209978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.209978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.283375 (E_RNA) where: Base-Base interactions energy: -327.617 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.581 local terms energy: -134.085746 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -448.020902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.020902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.084480 (E_RNA) where: Base-Base interactions energy: -301.781 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.446 local terms energy: -145.857408 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -436.716071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.716071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.822448 (E_RNA) where: Base-Base interactions energy: -299.141 where: short stacking energy: -129.712 Base-Backbone interact. energy: -0.851 local terms energy: -136.831148 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -422.932806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.932806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.124512 (E_RNA) where: Base-Base interactions energy: -294.081 where: short stacking energy: -119.106 Base-Backbone interact. energy: -0.575 local terms energy: -128.468377 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -30.155 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: 95 Temperature: 1.100000 Total energy: -404.668614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.668614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.694340 (E_RNA) where: Base-Base interactions energy: -272.288 where: short stacking energy: -117.589 Base-Backbone interact. energy: -0.287 local terms energy: -132.119059 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -34.847 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: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -402.432294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.432294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.440476 (E_RNA) where: Base-Base interactions energy: -276.594 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.271 local terms energy: -125.575823 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -388.716296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.716296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.846244 (E_RNA) where: Base-Base interactions energy: -273.891 where: short stacking energy: -122.108 Base-Backbone interact. energy: -0.908 local terms energy: -114.047082 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -29.449 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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -392.338873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.338873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.556745 (E_RNA) where: Base-Base interactions energy: -272.275 where: short stacking energy: -117.940 Base-Backbone interact. energy: -0.030 local terms energy: -120.251659 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -34.445 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: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -329.788398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.788398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.964122 (E_RNA) where: Base-Base interactions energy: -212.577 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.041 local terms energy: -117.346686 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -365.472754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.472754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.485422 (E_RNA) where: Base-Base interactions energy: -252.051 where: short stacking energy: -108.702 Base-Backbone interact. energy: -0.182 local terms energy: -113.252243 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -35.699 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -451.406254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.406254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.520407 (E_RNA) where: Base-Base interactions energy: -304.078 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.024 local terms energy: -147.418663 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -41.442 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: 96 Temperature: 0.950000 Total energy: -451.485888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.485888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.655575 (E_RNA) where: Base-Base interactions energy: -307.471 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.115 local terms energy: -144.069431 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -40.347 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -440.785276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.785276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.026718 (E_RNA) where: Base-Base interactions energy: -307.141 where: short stacking energy: -135.985 Base-Backbone interact. energy: 1.536 local terms energy: -135.422007 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -426.477056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.477056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.610092 (E_RNA) where: Base-Base interactions energy: -286.572 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.611 local terms energy: -139.427759 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -415.299419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.299419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.316798 (E_RNA) where: Base-Base interactions energy: -288.749 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.593 local terms energy: -125.974415 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -32.292 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: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -398.713734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.713734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.186269 (E_RNA) where: Base-Base interactions energy: -267.763 where: short stacking energy: -114.089 Base-Backbone interact. energy: -0.140 local terms energy: -131.283908 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -396.317055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.317055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.466333 (E_RNA) where: Base-Base interactions energy: -267.599 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.153 local terms energy: -128.713950 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -382.820338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.820338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.871912 (E_RNA) where: Base-Base interactions energy: -261.777 where: short stacking energy: -114.295 Base-Backbone interact. energy: -0.106 local terms energy: -120.988556 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -387.574585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.574585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.011764 (E_RNA) where: Base-Base interactions energy: -275.364 where: short stacking energy: -120.401 Base-Backbone interact. energy: -0.024 local terms energy: -112.623163 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -302.387339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.387339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.858333 (E_RNA) where: Base-Base interactions energy: -196.383 where: short stacking energy: -88.622 Base-Backbone interact. energy: 1.643 local terms energy: -108.118178 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -26.472 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: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -452.651443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.651443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.653028 (E_RNA) where: Base-Base interactions energy: -308.425 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.153 local terms energy: -144.074485 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -460.333075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.333075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.446781 (E_RNA) where: Base-Base interactions energy: -332.635 where: short stacking energy: -131.983 Base-Backbone interact. energy: 0.905 local terms energy: -128.716871 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -442.718619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.718619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.740354 (E_RNA) where: Base-Base interactions energy: -300.300 where: short stacking energy: -132.190 Base-Backbone interact. energy: 0.499 local terms energy: -142.939796 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -401.859869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.859869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.882290 (E_RNA) where: Base-Base interactions energy: -273.853 where: short stacking energy: -112.083 Base-Backbone interact. energy: 0.352 local terms energy: -128.381710 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -32.305 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: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -427.142671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.142671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.203204 (E_RNA) where: Base-Base interactions energy: -299.304 where: short stacking energy: -123.907 Base-Backbone interact. energy: -0.055 local terms energy: -127.843936 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -411.851081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.851081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.154859 (E_RNA) where: Base-Base interactions energy: -272.315 where: short stacking energy: -121.531 Base-Backbone interact. energy: -1.314 local terms energy: -138.526183 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -36.536 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -380.945093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.945093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.984295 (E_RNA) where: Base-Base interactions energy: -252.072 where: short stacking energy: -101.309 Base-Backbone interact. energy: -0.148 local terms energy: -128.763771 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -400.186748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.186748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.456770 (E_RNA) where: Base-Base interactions energy: -276.875 where: short stacking energy: -115.003 Base-Backbone interact. energy: -0.314 local terms energy: -123.268203 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -31.084 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: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -374.144163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.144163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.203479 (E_RNA) where: Base-Base interactions energy: -259.554 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.384 local terms energy: -114.265825 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -309.094493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.094493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.134811 (E_RNA) where: Base-Base interactions energy: -198.741 where: short stacking energy: -93.724 Base-Backbone interact. energy: 0.983 local terms energy: -111.377521 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -21.005 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: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -455.930462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.930462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.935082 (E_RNA) where: Base-Base interactions energy: -316.322 where: short stacking energy: -145.286 Base-Backbone interact. energy: -0.002 local terms energy: -139.611294 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -442.996041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.996041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.139810 (E_RNA) where: Base-Base interactions energy: -299.780 where: short stacking energy: -124.521 Base-Backbone interact. energy: -2.503 local terms energy: -140.857310 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -427.711336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.711336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.811398 (E_RNA) where: Base-Base interactions energy: -299.814 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.184 local terms energy: -127.813567 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -415.232685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.232685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.321801 (E_RNA) where: Base-Base interactions energy: -284.787 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.049 local terms energy: -130.485522 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -34.007 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -419.025936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.025936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.299034 (E_RNA) where: Base-Base interactions energy: -286.385 where: short stacking energy: -126.445 Base-Backbone interact. energy: -1.452 local terms energy: -131.461512 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -39.220 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: 98 Temperature: 1.150000 Total energy: -401.518991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.518991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.533930 (E_RNA) where: Base-Base interactions energy: -278.004 where: short stacking energy: -115.262 Base-Backbone interact. energy: 0.836 local terms energy: -124.365782 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -389.394373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.394373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.479351 (E_RNA) where: Base-Base interactions energy: -256.641 where: short stacking energy: -111.976 Base-Backbone interact. energy: -0.100 local terms energy: -132.737646 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -389.847629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.847629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.464757 (E_RNA) where: Base-Base interactions energy: -271.157 where: short stacking energy: -105.909 Base-Backbone interact. energy: -1.141 local terms energy: -118.166710 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -28.728 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: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -386.696321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.696321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.789375 (E_RNA) where: Base-Base interactions energy: -271.600 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.431 local terms energy: -114.758076 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -29.419 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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -298.921291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.921291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.921291 (E_RNA) where: Base-Base interactions energy: -208.380 where: short stacking energy: -100.997 Base-Backbone interact. energy: -0.066 local terms energy: -90.474904 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -9.823 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -19.028 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: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -459.454876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.454876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.614578 (E_RNA) where: Base-Base interactions energy: -323.414 where: short stacking energy: -139.582 Base-Backbone interact. energy: -0.221 local terms energy: -135.979416 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -38.436 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: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -439.264778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.264778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.280423 (E_RNA) where: Base-Base interactions energy: -292.592 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.213 local terms energy: -146.474725 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -437.902096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.902096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.317986 (E_RNA) where: Base-Base interactions energy: -316.885 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.419 local terms energy: -121.013414 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -29.077 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -405.352473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.352473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.547378 (E_RNA) where: Base-Base interactions energy: -280.347 where: short stacking energy: -134.156 Base-Backbone interact. energy: -0.364 local terms energy: -124.835937 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -396.074328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.074328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.199511 (E_RNA) where: Base-Base interactions energy: -266.265 where: short stacking energy: -108.775 Base-Backbone interact. energy: -1.164 local terms energy: -128.770263 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -31.774 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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -416.259048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.259048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.418564 (E_RNA) where: Base-Base interactions energy: -284.547 where: short stacking energy: -124.207 Base-Backbone interact. energy: -0.827 local terms energy: -131.044768 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -408.417795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.417795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.488103 (E_RNA) where: Base-Base interactions energy: -287.477 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.220 local terms energy: -120.791777 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -401.558270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.558270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.692717 (E_RNA) where: Base-Base interactions energy: -276.266 where: short stacking energy: -107.946 Base-Backbone interact. energy: -0.190 local terms energy: -125.237074 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -38.693 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: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -338.919497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.919497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.426582 (E_RNA) where: Base-Base interactions energy: -238.339 where: short stacking energy: -103.773 Base-Backbone interact. energy: -0.008 local terms energy: -101.079608 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -305.432563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.432563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.893912 (E_RNA) where: Base-Base interactions energy: -203.430 where: short stacking energy: -107.556 Base-Backbone interact. energy: 0.358 local terms energy: -102.821512 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -2.102 tors. eta vs tors. theta energy: -29.436 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: 100 Temperature: 0.900000 Total energy: -454.760143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.760143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.917980 (E_RNA) where: Base-Base interactions energy: -311.670 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.765 local terms energy: -142.482957 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -436.249814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.249814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.336963 (E_RNA) where: Base-Base interactions energy: -299.432 where: short stacking energy: -137.089 Base-Backbone interact. energy: -0.003 local terms energy: -136.902785 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -434.154299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.154299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.597371 (E_RNA) where: Base-Base interactions energy: -288.341 where: short stacking energy: -129.572 Base-Backbone interact. energy: 0.104 local terms energy: -146.360494 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -37.687 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -435.674263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.674263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.761934 (E_RNA) where: Base-Base interactions energy: -299.694 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.898 local terms energy: -135.170634 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -43.778 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: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -421.750745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.750745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.893643 (E_RNA) where: Base-Base interactions energy: -287.897 where: short stacking energy: -122.618 Base-Backbone interact. energy: -1.008 local terms energy: -132.988644 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -398.673578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.673578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.716831 (E_RNA) where: Base-Base interactions energy: -268.597 where: short stacking energy: -120.641 Base-Backbone interact. energy: -0.905 local terms energy: -129.214307 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -32.197 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -405.186508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.186508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.524645 (E_RNA) where: Base-Base interactions energy: -285.964 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.362 local terms energy: -119.198777 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -32.528 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -385.826221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.826221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.998077 (E_RNA) where: Base-Base interactions energy: -271.200 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.664 local terms energy: -114.133812 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -301.998703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.998703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.094197 (E_RNA) where: Base-Base interactions energy: -189.350 where: short stacking energy: -88.816 Base-Backbone interact. energy: -0.031 local terms energy: -112.713216 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -277.483604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.483604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.540583 (E_RNA) where: Base-Base interactions energy: -179.329 where: short stacking energy: -84.113 Base-Backbone interact. energy: -0.074 local terms energy: -98.137699 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -458.735536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.735536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.749964 (E_RNA) where: Base-Base interactions energy: -325.500 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.303 local terms energy: -132.947911 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -34.141 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -424.519688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.519688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.983864 (E_RNA) where: Base-Base interactions energy: -296.241 where: short stacking energy: -126.643 Base-Backbone interact. energy: -0.682 local terms energy: -128.060544 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -439.367762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.367762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.541198 (E_RNA) where: Base-Base interactions energy: -303.275 where: short stacking energy: -140.878 Base-Backbone interact. energy: 0.458 local terms energy: -136.724116 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -36.903 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: 101 Temperature: 1.050000 Total energy: -436.317701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.317701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.467926 (E_RNA) where: Base-Base interactions energy: -294.243 where: short stacking energy: -135.718 Base-Backbone interact. energy: -0.188 local terms energy: -142.037264 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -39.808 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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -402.285623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.285623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.403538 (E_RNA) where: Base-Base interactions energy: -284.388 where: short stacking energy: -106.773 Base-Backbone interact. energy: 2.854 local terms energy: -120.869567 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -22.080 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -412.061042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.061042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.147559 (E_RNA) where: Base-Base interactions energy: -291.859 where: short stacking energy: -118.353 Base-Backbone interact. energy: -1.144 local terms energy: -119.144659 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -34.659 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -402.800199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.800199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.139770 (E_RNA) where: Base-Base interactions energy: -288.277 where: short stacking energy: -122.596 Base-Backbone interact. energy: 0.967 local terms energy: -115.830418 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -29.552 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: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -321.989451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.989451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.851086 (E_RNA) where: Base-Base interactions energy: -218.048 where: short stacking energy: -112.690 Base-Backbone interact. energy: -0.109 local terms energy: -104.693615 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -27.233 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -367.620567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.620567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.646936 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -106.651 Base-Backbone interact. energy: -0.636 local terms energy: -113.704885 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -295.180382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.180382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.431079 (E_RNA) where: Base-Base interactions energy: -191.334 where: short stacking energy: -96.020 Base-Backbone interact. energy: -1.040 local terms energy: -103.056535 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -440.849822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.849822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.330983 (E_RNA) where: Base-Base interactions energy: -302.711 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.932 local terms energy: -137.688045 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -442.056346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.056346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.276837 (E_RNA) where: Base-Base interactions energy: -304.122 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.649 local terms energy: -137.505551 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -439.973391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.973391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.051289 (E_RNA) where: Base-Base interactions energy: -301.313 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.181 local terms energy: -138.557549 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -423.487756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.487756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.561029 (E_RNA) where: Base-Base interactions energy: -295.233 where: short stacking energy: -126.571 Base-Backbone interact. energy: -0.820 local terms energy: -127.507707 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -432.855987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.855987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.219809 (E_RNA) where: Base-Base interactions energy: -292.539 where: short stacking energy: -128.865 Base-Backbone interact. energy: -0.052 local terms energy: -140.629761 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -406.188890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.188890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.389680 (E_RNA) where: Base-Base interactions energy: -274.737 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.052 local terms energy: -131.600903 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -38.934 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: 102 Temperature: 1.200000 Total energy: -381.323812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.323812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.391047 (E_RNA) where: Base-Base interactions energy: -251.079 where: short stacking energy: -106.406 Base-Backbone interact. energy: -0.194 local terms energy: -130.118656 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -30.800 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: 102 Temperature: 1.250000 Total energy: -327.924730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.924730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.158681 (E_RNA) where: Base-Base interactions energy: -222.173 where: short stacking energy: -104.991 Base-Backbone interact. energy: -0.804 local terms energy: -105.182079 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -379.607233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.607233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.657131 (E_RNA) where: Base-Base interactions energy: -268.140 where: short stacking energy: -120.363 Base-Backbone interact. energy: -0.213 local terms energy: -111.303707 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -278.341015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.341015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.502982 (E_RNA) where: Base-Base interactions energy: -184.103 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.152 local terms energy: -94.247880 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -19.473 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: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -446.283267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.283267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.359305 (E_RNA) where: Base-Base interactions energy: -304.739 where: short stacking energy: -139.852 Base-Backbone interact. energy: -0.003 local terms energy: -141.617712 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -455.900911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.900911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.927159 (E_RNA) where: Base-Base interactions energy: -314.350 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.238 local terms energy: -141.339335 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -442.520654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.520654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.533721 (E_RNA) where: Base-Base interactions energy: -301.279 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.171 local terms energy: -141.083481 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -45.156 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -422.172032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.172032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.213362 (E_RNA) where: Base-Base interactions energy: -293.067 where: short stacking energy: -126.219 Base-Backbone interact. energy: -0.231 local terms energy: -128.916008 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -420.512308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.512308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.918917 (E_RNA) where: Base-Base interactions energy: -279.103 where: short stacking energy: -135.759 Base-Backbone interact. energy: -0.011 local terms energy: -141.805276 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -40.946 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: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -411.585512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.585512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.712456 (E_RNA) where: Base-Base interactions energy: -294.358 where: short stacking energy: -122.972 Base-Backbone interact. energy: -0.152 local terms energy: -117.201946 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -28.502 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: 103 Temperature: 1.200000 Total energy: -396.444125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.444125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.614740 (E_RNA) where: Base-Base interactions energy: -269.702 where: short stacking energy: -124.151 Base-Backbone interact. energy: -1.090 local terms energy: -125.822946 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -35.402 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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -376.363404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.363404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.604195 (E_RNA) where: Base-Base interactions energy: -267.929 where: short stacking energy: -107.001 Base-Backbone interact. energy: 0.856 local terms energy: -109.530873 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -332.341308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.341308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.489001 (E_RNA) where: Base-Base interactions energy: -218.506 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.135 local terms energy: -113.848016 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -286.110568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.110568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.215663 (E_RNA) where: Base-Base interactions energy: -192.001 where: short stacking energy: -88.264 Base-Backbone interact. energy: 0.811 local terms energy: -95.025472 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -13.652 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -457.917258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.917258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.944250 (E_RNA) where: Base-Base interactions energy: -312.648 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.500 local terms energy: -144.795425 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -39.651 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -446.388385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.388385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.464695 (E_RNA) where: Base-Base interactions energy: -304.168 where: short stacking energy: -138.578 Base-Backbone interact. energy: -0.048 local terms energy: -142.248933 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -434.870575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.870575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.060755 (E_RNA) where: Base-Base interactions energy: -294.703 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.113 local terms energy: -140.245735 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -432.694259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.694259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.857460 (E_RNA) where: Base-Base interactions energy: -300.084 where: short stacking energy: -132.193 Base-Backbone interact. energy: -0.024 local terms energy: -132.749058 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -400.651155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.651155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.876466 (E_RNA) where: Base-Base interactions energy: -274.292 where: short stacking energy: -118.714 Base-Backbone interact. energy: -0.188 local terms energy: -126.396259 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -32.384 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: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -394.454180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.454180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.519519 (E_RNA) where: Base-Base interactions energy: -268.961 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.747 local terms energy: -124.811522 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -385.631656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.631656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.866421 (E_RNA) where: Base-Base interactions energy: -257.230 where: short stacking energy: -116.179 Base-Backbone interact. energy: -1.105 local terms energy: -127.530551 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -32.019 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: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -374.777682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.777682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.075461 (E_RNA) where: Base-Base interactions energy: -266.770 where: short stacking energy: -114.791 Base-Backbone interact. energy: -0.175 local terms energy: -108.130562 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -319.687769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.687769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.049226 (E_RNA) where: Base-Base interactions energy: -229.254 where: short stacking energy: -100.754 Base-Backbone interact. energy: -0.207 local terms energy: -90.588090 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -26.577 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: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -295.623412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.623412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.941988 (E_RNA) where: Base-Base interactions energy: -198.750 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.238 local terms energy: -97.954301 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -18.373 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: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -462.533096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.533096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.003292 (E_RNA) where: Base-Base interactions energy: -317.257 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.979 local terms energy: -144.767628 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -446.571600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.571600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.969921 (E_RNA) where: Base-Base interactions energy: -317.799 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.332 local terms energy: -128.838803 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -442.718138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.718138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.057175 (E_RNA) where: Base-Base interactions energy: -298.738 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.064 local terms energy: -144.255324 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -422.141441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.141441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.227419 (E_RNA) where: Base-Base interactions energy: -296.662 where: short stacking energy: -118.953 Base-Backbone interact. energy: -1.035 local terms energy: -124.529755 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -33.879 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -406.646391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.646391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.977378 (E_RNA) where: Base-Base interactions energy: -278.654 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.718 local terms energy: -127.604811 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -35.094 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: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -415.763037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.763037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.861551 (E_RNA) where: Base-Base interactions energy: -284.744 where: short stacking energy: -126.152 Base-Backbone interact. energy: -1.160 local terms energy: -129.957789 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -405.588532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.588532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.753251 (E_RNA) where: Base-Base interactions energy: -280.466 where: short stacking energy: -107.200 Base-Backbone interact. energy: -0.589 local terms energy: -124.698740 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -31.265 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -354.910293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.910293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.902870 (E_RNA) where: Base-Base interactions energy: -237.441 where: short stacking energy: -105.778 Base-Backbone interact. energy: 0.531 local terms energy: -118.992566 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -363.603337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.603337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.029918 (E_RNA) where: Base-Base interactions energy: -250.807 where: short stacking energy: -119.487 Base-Backbone interact. energy: -0.300 local terms energy: -112.922983 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -311.129668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.129668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.429486 (E_RNA) where: Base-Base interactions energy: -208.824 where: short stacking energy: -86.461 Base-Backbone interact. energy: 0.189 local terms energy: -102.794763 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -15.801 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: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -462.214733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.214733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.488166 (E_RNA) where: Base-Base interactions energy: -319.841 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.186 local terms energy: -142.461076 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -35.827 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: 106 Temperature: 0.950000 Total energy: -455.189733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.189733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.407071 (E_RNA) where: Base-Base interactions energy: -313.637 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.050 local terms energy: -141.719571 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -41.360 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -436.045156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.045156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.151270 (E_RNA) where: Base-Base interactions energy: -298.995 where: short stacking energy: -137.476 Base-Backbone interact. energy: -1.366 local terms energy: -135.790937 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -430.763665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.763665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.128589 (E_RNA) where: Base-Base interactions energy: -295.570 where: short stacking energy: -127.870 Base-Backbone interact. energy: -0.044 local terms energy: -135.514848 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -417.307797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.307797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.352075 (E_RNA) where: Base-Base interactions energy: -280.508 where: short stacking energy: -125.375 Base-Backbone interact. energy: -0.001 local terms energy: -136.842349 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -407.969097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.969097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.379288 (E_RNA) where: Base-Base interactions energy: -286.973 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.050 local terms energy: -121.356243 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -392.866170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.866170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.101658 (E_RNA) where: Base-Base interactions energy: -272.501 where: short stacking energy: -125.099 Base-Backbone interact. energy: -0.056 local terms energy: -120.544155 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -37.457 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -370.580930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.580930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.825732 (E_RNA) where: Base-Base interactions energy: -258.818 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.056 local terms energy: -111.951180 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -360.331759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.331759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.655460 (E_RNA) where: Base-Base interactions energy: -262.669 where: short stacking energy: -104.004 Base-Backbone interact. energy: -0.414 local terms energy: -97.572757 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -306.593906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.593906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.643689 (E_RNA) where: Base-Base interactions energy: -206.889 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.163 local terms energy: -99.592083 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -463.873616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.873616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.349279 (E_RNA) where: Base-Base interactions energy: -321.701 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.655 local terms energy: -141.993410 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -459.052129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.052129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.086836 (E_RNA) where: Base-Base interactions energy: -314.575 where: short stacking energy: -137.358 Base-Backbone interact. energy: 1.091 local terms energy: -145.602548 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -437.039235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.039235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.062758 (E_RNA) where: Base-Base interactions energy: -294.974 where: short stacking energy: -130.866 Base-Backbone interact. energy: -0.133 local terms energy: -141.955141 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -40.840 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: 107 Temperature: 1.050000 Total energy: -432.359727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.359727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.411767 (E_RNA) where: Base-Base interactions energy: -296.936 where: short stacking energy: -125.454 Base-Backbone interact. energy: -0.068 local terms energy: -135.408190 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -410.445401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.445401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.538757 (E_RNA) where: Base-Base interactions energy: -288.356 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.691 local terms energy: -121.491616 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -424.262579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.262579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.404734 (E_RNA) where: Base-Base interactions energy: -292.311 where: short stacking energy: -129.249 Base-Backbone interact. energy: -0.065 local terms energy: -132.028751 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -402.802790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.802790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.045747 (E_RNA) where: Base-Base interactions energy: -273.204 where: short stacking energy: -122.654 Base-Backbone interact. energy: 0.882 local terms energy: -130.723567 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -351.346673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.346673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.664534 (E_RNA) where: Base-Base interactions energy: -243.657 where: short stacking energy: -122.138 Base-Backbone interact. energy: -0.202 local terms energy: -107.805121 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -33.560 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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -375.933708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.933708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.984403 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -113.594 Base-Backbone interact. energy: -0.602 local terms energy: -110.192701 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -306.903313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.903313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.122382 (E_RNA) where: Base-Base interactions energy: -201.310 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.218 local terms energy: -105.594921 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -27.518 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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -454.898324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.898324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.134389 (E_RNA) where: Base-Base interactions energy: -311.596 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.160 local terms energy: -143.378311 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -457.458894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.458894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.624289 (E_RNA) where: Base-Base interactions energy: -314.725 where: short stacking energy: -139.779 Base-Backbone interact. energy: -0.085 local terms energy: -142.814878 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -425.841261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.841261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.025801 (E_RNA) where: Base-Base interactions energy: -297.112 where: short stacking energy: -123.716 Base-Backbone interact. energy: -1.159 local terms energy: -127.755386 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -430.555439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.555439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.679044 (E_RNA) where: Base-Base interactions energy: -301.053 where: short stacking energy: -131.573 Base-Backbone interact. energy: -0.001 local terms energy: -129.624397 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -43.955 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -429.661977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.661977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.726995 (E_RNA) where: Base-Base interactions energy: -280.369 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.018 local terms energy: -149.339700 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -39.914 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -398.150715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.150715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.217939 (E_RNA) where: Base-Base interactions energy: -270.764 where: short stacking energy: -114.048 Base-Backbone interact. energy: 1.809 local terms energy: -129.262907 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -405.557578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.557578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.464981 (E_RNA) where: Base-Base interactions energy: -270.034 where: short stacking energy: -127.043 Base-Backbone interact. energy: 1.431 local terms energy: -137.862343 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -38.217 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: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -359.251004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.251004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253482 (E_RNA) where: Base-Base interactions energy: -250.505 where: short stacking energy: -114.364 Base-Backbone interact. energy: 0.834 local terms energy: -109.582589 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -27.870 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: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -294.275400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.275400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.431876 (E_RNA) where: Base-Base interactions energy: -196.878 where: short stacking energy: -74.978 Base-Backbone interact. energy: -0.116 local terms energy: -97.437410 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -15.203 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -351.136845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.136845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.257885 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -98.734 Base-Backbone interact. energy: -1.170 local terms energy: -110.427670 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -25.780 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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -448.538642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.538642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.926935 (E_RNA) where: Base-Base interactions energy: -304.030 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.722 local terms energy: -144.174693 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -42.818 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: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -440.047907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.047907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.140684 (E_RNA) where: Base-Base interactions energy: -304.456 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.635 local terms energy: -135.049233 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -445.141470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.141470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.306138 (E_RNA) where: Base-Base interactions energy: -303.240 where: short stacking energy: -133.191 Base-Backbone interact. energy: 0.674 local terms energy: -142.740246 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -44.045 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: 109 Temperature: 1.050000 Total energy: -433.396650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.396650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.637492 (E_RNA) where: Base-Base interactions energy: -306.560 where: short stacking energy: -127.928 Base-Backbone interact. energy: -0.835 local terms energy: -126.241871 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -407.958606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.958606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.249918 (E_RNA) where: Base-Base interactions energy: -278.662 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.005 local terms energy: -129.583512 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -34.948 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: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -412.158714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.158714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.399917 (E_RNA) where: Base-Base interactions energy: -284.066 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.510 local terms energy: -127.823633 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -401.785554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.785554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.050823 (E_RNA) where: Base-Base interactions energy: -284.330 where: short stacking energy: -115.978 Base-Backbone interact. energy: -0.415 local terms energy: -117.305915 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -35.095 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: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -295.379123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.379123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.469730 (E_RNA) where: Base-Base interactions energy: -187.329 where: short stacking energy: -83.756 Base-Backbone interact. energy: -1.379 local terms energy: -106.761973 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -19.991 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: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -345.410122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.410122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.025956 (E_RNA) where: Base-Base interactions energy: -239.894 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.731 local terms energy: -105.401671 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -323.473503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.473503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.761769 (E_RNA) where: Base-Base interactions energy: -221.514 where: short stacking energy: -92.770 Base-Backbone interact. energy: -0.613 local terms energy: -101.634358 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -459.370213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.370213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.406063 (E_RNA) where: Base-Base interactions energy: -316.865 where: short stacking energy: -140.688 Base-Backbone interact. energy: 0.685 local terms energy: -143.225568 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -44.988 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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -428.333818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.333818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.360683 (E_RNA) where: Base-Base interactions energy: -289.216 where: short stacking energy: -122.524 Base-Backbone interact. energy: -1.717 local terms energy: -137.428321 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -35.619 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -439.263715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.263715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.467561 (E_RNA) where: Base-Base interactions energy: -306.484 where: short stacking energy: -126.189 Base-Backbone interact. energy: -0.083 local terms energy: -132.900642 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -430.358693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.358693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.738799 (E_RNA) where: Base-Base interactions energy: -288.561 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.002 local terms energy: -142.176008 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -421.434479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.434479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.656287 (E_RNA) where: Base-Base interactions energy: -288.515 where: short stacking energy: -129.606 Base-Backbone interact. energy: 0.251 local terms energy: -133.392433 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -40.723 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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -420.444452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.444452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.558762 (E_RNA) where: Base-Base interactions energy: -285.150 where: short stacking energy: -127.910 Base-Backbone interact. energy: -0.331 local terms energy: -136.078431 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -413.588367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.588367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.730368 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.822 local terms energy: -128.903335 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -35.147 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -334.233358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.233358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.362145 (E_RNA) where: Base-Base interactions energy: -232.606 where: short stacking energy: -105.652 Base-Backbone interact. energy: 0.900 local terms energy: -102.656125 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -367.110245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.110245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.300027 (E_RNA) where: Base-Base interactions energy: -253.137 where: short stacking energy: -100.412 Base-Backbone interact. energy: -2.827 local terms energy: -111.335596 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -283.886015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.886015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.975993 (E_RNA) where: Base-Base interactions energy: -184.381 where: short stacking energy: -77.977 Base-Backbone interact. energy: -0.652 local terms energy: -98.942863 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -11.878 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: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -453.132701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.132701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.392464 (E_RNA) where: Base-Base interactions energy: -308.470 where: short stacking energy: -138.958 Base-Backbone interact. energy: -0.015 local terms energy: -144.907536 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -41.740 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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -462.573254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.573254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.622449 (E_RNA) where: Base-Base interactions energy: -324.171 where: short stacking energy: -130.761 Base-Backbone interact. energy: -1.440 local terms energy: -137.011108 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -35.280 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: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -445.950311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.950311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.020663 (E_RNA) where: Base-Base interactions energy: -304.092 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.262 local terms energy: -141.666967 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -41.765 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -436.024749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.024749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.053655 (E_RNA) where: Base-Base interactions energy: -299.308 where: short stacking energy: -125.047 Base-Backbone interact. energy: -0.010 local terms energy: -136.735878 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -414.558095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.558095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.650837 (E_RNA) where: Base-Base interactions energy: -285.686 where: short stacking energy: -134.404 Base-Backbone interact. energy: 0.912 local terms energy: -129.877056 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -36.276 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: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -408.561439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.561439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.674479 (E_RNA) where: Base-Base interactions energy: -274.857 where: short stacking energy: -121.221 Base-Backbone interact. energy: -0.384 local terms energy: -133.432572 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -40.914 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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -393.910757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.910757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.081334 (E_RNA) where: Base-Base interactions energy: -274.051 where: short stacking energy: -127.125 Base-Backbone interact. energy: -0.162 local terms energy: -119.868541 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -38.177 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: 111 Temperature: 1.250000 Total energy: -392.144098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.144098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.219194 (E_RNA) where: Base-Base interactions energy: -275.931 where: short stacking energy: -122.613 Base-Backbone interact. energy: -0.359 local terms energy: -115.929753 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -308.602754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.602754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.661090 (E_RNA) where: Base-Base interactions energy: -200.427 where: short stacking energy: -93.134 Base-Backbone interact. energy: 0.323 local terms energy: -108.557604 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -24.612 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -283.402304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.402304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.508084 (E_RNA) where: Base-Base interactions energy: -185.884 where: short stacking energy: -82.329 Base-Backbone interact. energy: 0.850 local terms energy: -98.473694 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -464.421851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.421851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.692921 (E_RNA) where: Base-Base interactions energy: -319.344 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.038 local terms energy: -145.311268 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -38.588 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -454.850146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.850146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.028923 (E_RNA) where: Base-Base interactions energy: -314.117 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.075 local terms energy: -140.837287 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -43.321 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -445.762726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.762726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.889010 (E_RNA) where: Base-Base interactions energy: -301.860 where: short stacking energy: -139.085 Base-Backbone interact. energy: -1.028 local terms energy: -143.001411 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -41.483 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -437.508712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.508712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.537981 (E_RNA) where: Base-Base interactions energy: -293.749 where: short stacking energy: -116.293 Base-Backbone interact. energy: -0.178 local terms energy: -143.610624 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -409.351535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.351535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.464716 (E_RNA) where: Base-Base interactions energy: -292.997 where: short stacking energy: -136.332 Base-Backbone interact. energy: 0.167 local terms energy: -116.634342 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -39.501 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -397.455071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.455071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.524625 (E_RNA) where: Base-Base interactions energy: -267.968 where: short stacking energy: -114.315 Base-Backbone interact. energy: -0.797 local terms energy: -128.759653 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -394.901239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.901239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.975431 (E_RNA) where: Base-Base interactions energy: -271.910 where: short stacking energy: -118.681 Base-Backbone interact. energy: -1.196 local terms energy: -121.869103 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -399.439514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.439514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.631808 (E_RNA) where: Base-Base interactions energy: -274.672 where: short stacking energy: -120.936 Base-Backbone interact. energy: -0.382 local terms energy: -124.578094 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -308.916369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.916369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.222132 (E_RNA) where: Base-Base interactions energy: -208.940 where: short stacking energy: -85.031 Base-Backbone interact. energy: 0.640 local terms energy: -100.921203 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -21.210 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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -291.928827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.928827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.991080 (E_RNA) where: Base-Base interactions energy: -202.530 where: short stacking energy: -83.286 Base-Backbone interact. energy: -1.661 local terms energy: -87.799830 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -463.889404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.889404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.970163 (E_RNA) where: Base-Base interactions energy: -317.236 where: short stacking energy: -140.000 Base-Backbone interact. energy: -1.552 local terms energy: -145.182452 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -433.011497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.011497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.153199 (E_RNA) where: Base-Base interactions energy: -298.228 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.061 local terms energy: -134.863424 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -34.055 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -440.803369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.803369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.803369 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -136.877 Base-Backbone interact. energy: -0.015 local terms energy: -148.241502 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -40.551 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: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -423.764874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.764874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.866644 (E_RNA) where: Base-Base interactions energy: -292.711 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.132 local terms energy: -131.023458 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -39.958 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -422.873678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.873678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.060612 (E_RNA) where: Base-Base interactions energy: -290.018 where: short stacking energy: -131.095 Base-Backbone interact. energy: 1.374 local terms energy: -134.416128 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -391.876883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.876883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.102700 (E_RNA) where: Base-Base interactions energy: -267.591 where: short stacking energy: -115.819 Base-Backbone interact. energy: 1.466 local terms energy: -125.977169 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -369.173800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.173800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.489382 (E_RNA) where: Base-Base interactions energy: -253.564 where: short stacking energy: -110.378 Base-Backbone interact. energy: -0.469 local terms energy: -115.456720 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -401.090598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.090598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.409217 (E_RNA) where: Base-Base interactions energy: -270.939 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.049 local terms energy: -130.420926 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -314.264434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.264434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.667312 (E_RNA) where: Base-Base interactions energy: -204.528 where: short stacking energy: -87.949 Base-Backbone interact. energy: 0.617 local terms energy: -110.756784 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -294.201192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.201192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.874689 (E_RNA) where: Base-Base interactions energy: -197.315 where: short stacking energy: -98.039 Base-Backbone interact. energy: -0.234 local terms energy: -98.326058 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -442.824078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.824078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.157985 (E_RNA) where: Base-Base interactions energy: -310.063 where: short stacking energy: -129.070 Base-Backbone interact. energy: -0.066 local terms energy: -133.028342 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -461.281206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.281206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.545889 (E_RNA) where: Base-Base interactions energy: -313.541 where: short stacking energy: -147.269 Base-Backbone interact. energy: -0.137 local terms energy: -147.867944 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -434.649567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.649567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.689772 (E_RNA) where: Base-Base interactions energy: -300.198 where: short stacking energy: -139.530 Base-Backbone interact. energy: -1.048 local terms energy: -133.443135 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -37.349 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: 114 Temperature: 1.050000 Total energy: -427.161014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.161014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.379099 (E_RNA) where: Base-Base interactions energy: -296.699 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.020 local terms energy: -130.659976 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -410.045257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.045257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.253302 (E_RNA) where: Base-Base interactions energy: -284.677 where: short stacking energy: -122.613 Base-Backbone interact. energy: -0.584 local terms energy: -124.992960 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -33.228 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -362.425649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.425649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.688372 (E_RNA) where: Base-Base interactions energy: -253.375 where: short stacking energy: -110.359 Base-Backbone interact. energy: 0.374 local terms energy: -109.687231 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -411.434517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.434517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.864693 (E_RNA) where: Base-Base interactions energy: -284.143 where: short stacking energy: -127.165 Base-Backbone interact. energy: 2.706 local terms energy: -130.428021 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -389.925603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.925603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.292487 (E_RNA) where: Base-Base interactions energy: -259.896 where: short stacking energy: -127.222 Base-Backbone interact. energy: -0.931 local terms energy: -129.465906 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -333.299563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.299563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.299563 (E_RNA) where: Base-Base interactions energy: -220.760 where: short stacking energy: -107.555 Base-Backbone interact. energy: -0.389 local terms energy: -112.150671 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -332.345775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.345775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.525724 (E_RNA) where: Base-Base interactions energy: -232.286 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.198 local terms energy: -100.041589 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -458.972512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.972512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.013480 (E_RNA) where: Base-Base interactions energy: -320.138 where: short stacking energy: -131.782 Base-Backbone interact. energy: -0.295 local terms energy: -138.580848 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -38.171 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: 115 Temperature: 0.950000 Total energy: -454.412647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.412647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.807278 (E_RNA) where: Base-Base interactions energy: -315.383 where: short stacking energy: -138.417 Base-Backbone interact. energy: -0.422 local terms energy: -139.002138 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -38.966 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -442.248569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.248569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.299261 (E_RNA) where: Base-Base interactions energy: -309.413 where: short stacking energy: -131.530 Base-Backbone interact. energy: -0.265 local terms energy: -132.620903 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -438.193656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.193656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.732952 (E_RNA) where: Base-Base interactions energy: -299.754 where: short stacking energy: -135.533 Base-Backbone interact. energy: -0.644 local terms energy: -138.334728 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -411.153880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.153880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.467853 (E_RNA) where: Base-Base interactions energy: -291.814 where: short stacking energy: -125.252 Base-Backbone interact. energy: -0.212 local terms energy: -119.441663 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -405.512539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.512539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.881084 (E_RNA) where: Base-Base interactions energy: -281.906 where: short stacking energy: -124.920 Base-Backbone interact. energy: -0.095 local terms energy: -123.879645 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -356.027692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.027692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.102731 (E_RNA) where: Base-Base interactions energy: -238.614 where: short stacking energy: -112.149 Base-Backbone interact. energy: -0.359 local terms energy: -117.129767 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -26.009 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: 115 Temperature: 1.250000 Total energy: -345.468626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.468626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.069469 (E_RNA) where: Base-Base interactions energy: -221.039 where: short stacking energy: -108.802 Base-Backbone interact. energy: -0.767 local terms energy: -124.263679 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -313.219100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.219100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.389197 (E_RNA) where: Base-Base interactions energy: -203.427 where: short stacking energy: -98.745 Base-Backbone interact. energy: -0.903 local terms energy: -109.058555 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -325.177296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.177296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.198511 (E_RNA) where: Base-Base interactions energy: -213.710 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.015 local terms energy: -111.473917 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -444.064254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.064254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.306814 (E_RNA) where: Base-Base interactions energy: -309.862 where: short stacking energy: -138.583 Base-Backbone interact. energy: 0.067 local terms energy: -134.511288 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -32.659 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: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -445.206295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.206295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.302935 (E_RNA) where: Base-Base interactions energy: -298.537 where: short stacking energy: -133.316 Base-Backbone interact. energy: -0.166 local terms energy: -146.600533 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -41.411 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -423.613325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.613325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.866950 (E_RNA) where: Base-Base interactions energy: -287.254 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.992 local terms energy: -135.620760 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -39.542 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -424.424066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.424066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.935158 (E_RNA) where: Base-Base interactions energy: -286.012 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.108 local terms energy: -138.814583 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -434.984224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.984224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.054789 (E_RNA) where: Base-Base interactions energy: -314.659 where: short stacking energy: -134.381 Base-Backbone interact. energy: -0.371 local terms energy: -120.025030 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -37.628 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: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -416.370982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.370982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.178611 (E_RNA) where: Base-Base interactions energy: -291.153 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.057 local terms energy: -125.968805 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -38.332 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -366.332627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.332627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.718982 (E_RNA) where: Base-Base interactions energy: -257.707 where: short stacking energy: -114.961 Base-Backbone interact. energy: -0.764 local terms energy: -108.248096 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -367.164987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.164987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.283053 (E_RNA) where: Base-Base interactions energy: -249.538 where: short stacking energy: -104.966 Base-Backbone interact. energy: 0.285 local terms energy: -119.030267 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -323.449719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.449719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.547182 (E_RNA) where: Base-Base interactions energy: -219.157 where: short stacking energy: -101.100 Base-Backbone interact. energy: -0.098 local terms energy: -104.291285 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -19.103 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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -289.728984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.728984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.011952 (E_RNA) where: Base-Base interactions energy: -189.662 where: short stacking energy: -84.913 Base-Backbone interact. energy: -1.160 local terms energy: -99.189598 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -26.035 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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -447.510659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.510659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.556881 (E_RNA) where: Base-Base interactions energy: -304.534 where: short stacking energy: -132.976 Base-Backbone interact. energy: -1.024 local terms energy: -141.998944 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -33.145 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -453.940530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.940530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.105373 (E_RNA) where: Base-Base interactions energy: -316.781 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.797 local terms energy: -136.527226 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -425.346026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.346026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.682519 (E_RNA) where: Base-Base interactions energy: -303.497 where: short stacking energy: -128.717 Base-Backbone interact. energy: -1.349 local terms energy: -120.836778 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -430.047092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.047092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.562198 (E_RNA) where: Base-Base interactions energy: -296.435 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.023 local terms energy: -134.104419 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -43.719 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -417.416848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.416848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.557331 (E_RNA) where: Base-Base interactions energy: -297.367 where: short stacking energy: -123.694 Base-Backbone interact. energy: -0.434 local terms energy: -119.756091 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -427.787187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.787187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.987453 (E_RNA) where: Base-Base interactions energy: -302.841 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.007 local terms energy: -125.139008 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -423.869429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.869429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.922607 (E_RNA) where: Base-Base interactions energy: -285.825 where: short stacking energy: -129.834 Base-Backbone interact. energy: -0.011 local terms energy: -138.086578 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -389.206884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.206884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.337548 (E_RNA) where: Base-Base interactions energy: -277.258 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.248 local terms energy: -111.831423 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -317.254834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.254834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.612071 (E_RNA) where: Base-Base interactions energy: -215.053 where: short stacking energy: -94.761 Base-Backbone interact. energy: -0.050 local terms energy: -102.509522 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -23.901 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -291.770481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.770481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.904633 (E_RNA) where: Base-Base interactions energy: -194.560 where: short stacking energy: -77.618 Base-Backbone interact. energy: -1.230 local terms energy: -96.114460 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -15.012 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -455.122787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.122787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.255627 (E_RNA) where: Base-Base interactions energy: -317.943 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.100 local terms energy: -137.212285 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -37.684 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: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -439.710387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.710387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.729655 (E_RNA) where: Base-Base interactions energy: -299.224 where: short stacking energy: -121.693 Base-Backbone interact. energy: -0.893 local terms energy: -139.613602 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -429.809955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.809955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.961436 (E_RNA) where: Base-Base interactions energy: -293.804 where: short stacking energy: -132.345 Base-Backbone interact. energy: -0.239 local terms energy: -135.918610 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -434.802548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.802548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.930333 (E_RNA) where: Base-Base interactions energy: -296.817 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.744 local terms energy: -137.369917 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -35.202 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -417.544851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.544851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.910252 (E_RNA) where: Base-Base interactions energy: -305.080 where: short stacking energy: -131.477 Base-Backbone interact. energy: -0.627 local terms energy: -112.203701 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -397.064661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.064661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.139503 (E_RNA) where: Base-Base interactions energy: -268.150 where: short stacking energy: -116.971 Base-Backbone interact. energy: -0.068 local terms energy: -128.920579 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -407.134278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.134278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.145640 (E_RNA) where: Base-Base interactions energy: -286.155 where: short stacking energy: -144.021 Base-Backbone interact. energy: 0.523 local terms energy: -121.514268 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -38.281 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: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -403.537101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.537101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.668537 (E_RNA) where: Base-Base interactions energy: -269.808 where: short stacking energy: -116.419 Base-Backbone interact. energy: 3.613 local terms energy: -137.473642 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -37.717 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -296.336573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.336573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.387592 (E_RNA) where: Base-Base interactions energy: -197.820 where: short stacking energy: -92.508 Base-Backbone interact. energy: -0.579 local terms energy: -97.988192 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -371.833327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.833327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.833327 (E_RNA) where: Base-Base interactions energy: -247.019 where: short stacking energy: -96.994 Base-Backbone interact. energy: -1.005 local terms energy: -123.809280 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -29.569 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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -470.516070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.516070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.519498 (E_RNA) where: Base-Base interactions energy: -335.807 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.284 local terms energy: -134.429209 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -39.556 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -447.439433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.439433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.493444 (E_RNA) where: Base-Base interactions energy: -303.990 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.054 local terms energy: -143.449085 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -438.484282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.484282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.504689 (E_RNA) where: Base-Base interactions energy: -300.609 where: short stacking energy: -148.388 Base-Backbone interact. energy: -1.502 local terms energy: -136.393653 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -443.223092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.223092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.416848 (E_RNA) where: Base-Base interactions energy: -306.852 where: short stacking energy: -126.553 Base-Backbone interact. energy: -0.452 local terms energy: -136.112217 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -420.573637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.573637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.654224 (E_RNA) where: Base-Base interactions energy: -281.965 where: short stacking energy: -124.180 Base-Backbone interact. energy: -0.075 local terms energy: -138.613705 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -44.544 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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -402.938673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.938673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.130452 (E_RNA) where: Base-Base interactions energy: -274.419 where: short stacking energy: -120.351 Base-Backbone interact. energy: -1.118 local terms energy: -127.593543 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -397.845717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.845717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.851841 (E_RNA) where: Base-Base interactions energy: -272.142 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.778 local terms energy: -124.931130 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -35.039 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: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -390.840904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.840904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.987201 (E_RNA) where: Base-Base interactions energy: -278.774 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.035 local terms energy: -112.178339 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -296.600638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.600638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.648359 (E_RNA) where: Base-Base interactions energy: -198.287 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.076 local terms energy: -98.285739 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -310.492760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.492760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.747433 (E_RNA) where: Base-Base interactions energy: -212.559 where: short stacking energy: -107.274 Base-Backbone interact. energy: -0.300 local terms energy: -97.888346 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -463.565694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.565694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.810946 (E_RNA) where: Base-Base interactions energy: -316.828 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.513 local terms energy: -146.469875 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -39.946 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -451.561699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.561699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.890580 (E_RNA) where: Base-Base interactions energy: -318.303 where: short stacking energy: -146.665 Base-Backbone interact. energy: -0.876 local terms energy: -133.710882 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -444.855701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.855701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.053808 (E_RNA) where: Base-Base interactions energy: -310.558 where: short stacking energy: -132.806 Base-Backbone interact. energy: -1.104 local terms energy: -133.392565 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -34.838 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -440.377716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.377716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.960268 (E_RNA) where: Base-Base interactions energy: -298.894 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.110 local terms energy: -141.956058 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -414.691927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.691927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.051363 (E_RNA) where: Base-Base interactions energy: -285.006 where: short stacking energy: -134.109 Base-Backbone interact. energy: -0.132 local terms energy: -129.913590 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -398.609476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.609476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.831552 (E_RNA) where: Base-Base interactions energy: -270.002 where: short stacking energy: -109.756 Base-Backbone interact. energy: -1.881 local terms energy: -126.948191 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -35.938 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: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -405.222271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.222271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.037266 (E_RNA) where: Base-Base interactions energy: -276.048 where: short stacking energy: -104.471 Base-Backbone interact. energy: -0.500 local terms energy: -130.489672 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -396.981925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.981925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.175300 (E_RNA) where: Base-Base interactions energy: -279.289 where: short stacking energy: -131.045 Base-Backbone interact. energy: 0.093 local terms energy: -117.980221 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -298.868383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.868383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.120326 (E_RNA) where: Base-Base interactions energy: -206.110 where: short stacking energy: -103.282 Base-Backbone interact. energy: -0.149 local terms energy: -92.861395 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -22.430 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -290.484266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.484266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.490530 (E_RNA) where: Base-Base interactions energy: -183.888 where: short stacking energy: -85.293 Base-Backbone interact. energy: -0.549 local terms energy: -106.053381 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -15.252 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -452.083463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.083463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.164865 (E_RNA) where: Base-Base interactions energy: -316.784 where: short stacking energy: -130.593 Base-Backbone interact. energy: -0.292 local terms energy: -135.089141 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -451.314594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.314594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.660867 (E_RNA) where: Base-Base interactions energy: -300.245 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.034 local terms energy: -151.381687 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -39.569 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -443.309634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.309634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.501367 (E_RNA) where: Base-Base interactions energy: -309.209 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.248 local terms energy: -134.044659 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -431.612099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.612099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.974534 (E_RNA) where: Base-Base interactions energy: -288.307 where: short stacking energy: -123.752 Base-Backbone interact. energy: -0.058 local terms energy: -143.610211 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -39.126 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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -404.135280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.135280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.233950 (E_RNA) where: Base-Base interactions energy: -278.071 where: short stacking energy: -113.574 Base-Backbone interact. energy: -0.304 local terms energy: -125.858895 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -32.018 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: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -419.466597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.466597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.627344 (E_RNA) where: Base-Base interactions energy: -283.133 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.549 local terms energy: -135.944887 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -400.609567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.609567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.609567 (E_RNA) where: Base-Base interactions energy: -284.847 where: short stacking energy: -120.695 Base-Backbone interact. energy: -0.002 local terms energy: -115.760937 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -39.516 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: 121 Temperature: 1.250000 Total energy: -363.865634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.865634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.924227 (E_RNA) where: Base-Base interactions energy: -251.783 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.046 local terms energy: -112.095096 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -292.829773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.829773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.138759 (E_RNA) where: Base-Base interactions energy: -193.391 where: short stacking energy: -87.477 Base-Backbone interact. energy: 2.364 local terms energy: -102.112179 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -291.913245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.913245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.127864 (E_RNA) where: Base-Base interactions energy: -200.058 where: short stacking energy: -90.091 Base-Backbone interact. energy: -0.383 local terms energy: -91.686485 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -13.876 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -453.625346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.625346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.696974 (E_RNA) where: Base-Base interactions energy: -316.568 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.501 local terms energy: -136.627630 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -455.540760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.540760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.761814 (E_RNA) where: Base-Base interactions energy: -304.546 where: short stacking energy: -144.766 Base-Backbone interact. energy: -0.157 local terms energy: -151.058060 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -446.870524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.870524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.123842 (E_RNA) where: Base-Base interactions energy: -310.857 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.370 local terms energy: -135.896477 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -434.912796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.912796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.124455 (E_RNA) where: Base-Base interactions energy: -302.421 where: short stacking energy: -124.794 Base-Backbone interact. energy: -0.161 local terms energy: -132.541784 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -405.937980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.937980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.093540 (E_RNA) where: Base-Base interactions energy: -280.241 where: short stacking energy: -121.786 Base-Backbone interact. energy: -1.174 local terms energy: -124.678176 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -33.174 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: 122 Temperature: 1.150000 Total energy: -407.533757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.533757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.624494 (E_RNA) where: Base-Base interactions energy: -277.792 where: short stacking energy: -123.840 Base-Backbone interact. energy: -0.761 local terms energy: -129.072016 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -364.977876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.977876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.324334 (E_RNA) where: Base-Base interactions energy: -241.695 where: short stacking energy: -110.776 Base-Backbone interact. energy: -0.032 local terms energy: -123.596494 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -25.441 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -402.744977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.744977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.844023 (E_RNA) where: Base-Base interactions energy: -280.308 where: short stacking energy: -116.672 Base-Backbone interact. energy: -1.734 local terms energy: -120.801281 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -308.699644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.699644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.813390 (E_RNA) where: Base-Base interactions energy: -192.704 where: short stacking energy: -97.852 Base-Backbone interact. energy: -0.588 local terms energy: -115.521355 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -280.391173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.391173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.679295 (E_RNA) where: Base-Base interactions energy: -170.321 where: short stacking energy: -74.736 Base-Backbone interact. energy: -0.099 local terms energy: -110.260111 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -431.531770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.531770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.657849 (E_RNA) where: Base-Base interactions energy: -306.596 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.185 local terms energy: -124.876608 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -441.440835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.440835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.444003 (E_RNA) where: Base-Base interactions energy: -297.846 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.091 local terms energy: -143.507578 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -435.389980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.389980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.582252 (E_RNA) where: Base-Base interactions energy: -288.622 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.486 local terms energy: -146.474623 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -431.436230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.436230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.466018 (E_RNA) where: Base-Base interactions energy: -305.614 where: short stacking energy: -134.310 Base-Backbone interact. energy: -0.320 local terms energy: -125.531252 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -424.623854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.623854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.716383 (E_RNA) where: Base-Base interactions energy: -299.647 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.177 local terms energy: -124.891612 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -35.704 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: 123 Temperature: 1.150000 Total energy: -406.457034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.457034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.749541 (E_RNA) where: Base-Base interactions energy: -278.079 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.081 local terms energy: -129.590102 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -35.690 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: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -373.069031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.069031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.292650 (E_RNA) where: Base-Base interactions energy: -247.914 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.093 local terms energy: -125.285819 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -28.221 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -321.403969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.403969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.466625 (E_RNA) where: Base-Base interactions energy: -210.132 where: short stacking energy: -94.719 Base-Backbone interact. energy: -1.246 local terms energy: -110.089387 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -19.206 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -379.017928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.017928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.172727 (E_RNA) where: Base-Base interactions energy: -261.762 where: short stacking energy: -102.031 Base-Backbone interact. energy: -0.293 local terms energy: -117.117884 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -33.872 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -297.276956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.276956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.775304 (E_RNA) where: Base-Base interactions energy: -188.163 where: short stacking energy: -91.961 Base-Backbone interact. energy: -0.336 local terms energy: -109.276329 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -455.958051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.958051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.058428 (E_RNA) where: Base-Base interactions energy: -303.895 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.820 local terms energy: -151.343319 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -39.799 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: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -438.285366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.285366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.316004 (E_RNA) where: Base-Base interactions energy: -300.242 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.149 local terms energy: -137.924848 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -437.098555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.098555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.187722 (E_RNA) where: Base-Base interactions energy: -287.358 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.124 local terms energy: -149.705344 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -435.808911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.808911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.959732 (E_RNA) where: Base-Base interactions energy: -293.608 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.059 local terms energy: -142.293216 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -41.879 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: 124 Temperature: 1.100000 Total energy: -425.464335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.464335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.987494 (E_RNA) where: Base-Base interactions energy: -300.217 where: short stacking energy: -120.239 Base-Backbone interact. energy: -0.170 local terms energy: -125.600638 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -36.366 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: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -407.950050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.950050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.039359 (E_RNA) where: Base-Base interactions energy: -283.429 where: short stacking energy: -104.473 Base-Backbone interact. energy: -1.060 local terms energy: -123.550544 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -30.729 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: 124 Temperature: 1.200000 Total energy: -377.928197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.928197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.033328 (E_RNA) where: Base-Base interactions energy: -265.129 where: short stacking energy: -111.963 Base-Backbone interact. energy: 1.389 local terms energy: -114.294051 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -317.837171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.837171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.867559 (E_RNA) where: Base-Base interactions energy: -214.021 where: short stacking energy: -97.951 Base-Backbone interact. energy: -0.087 local terms energy: -103.760271 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -20.723 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: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -373.144821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.144821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.624024 (E_RNA) where: Base-Base interactions energy: -254.184 where: short stacking energy: -110.943 Base-Backbone interact. energy: -0.551 local terms energy: -118.888899 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -33.102 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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -301.755741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.755741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.983363 (E_RNA) where: Base-Base interactions energy: -189.587 where: short stacking energy: -87.006 Base-Backbone interact. energy: -0.263 local terms energy: -112.133090 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -21.124 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: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -470.783437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.783437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.062689 (E_RNA) where: Base-Base interactions energy: -324.171 where: short stacking energy: -145.526 Base-Backbone interact. energy: -0.020 local terms energy: -146.871359 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -46.424 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -443.730415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.730415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.983848 (E_RNA) where: Base-Base interactions energy: -301.392 where: short stacking energy: -135.228 Base-Backbone interact. energy: 0.141 local terms energy: -142.732487 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -423.835999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.835999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.195951 (E_RNA) where: Base-Base interactions energy: -293.099 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.178 local terms energy: -130.918956 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -31.891 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: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -422.252520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.252520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.736096 (E_RNA) where: Base-Base interactions energy: -291.756 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.804 local terms energy: -130.175895 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -40.891 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: 125 Temperature: 1.100000 Total energy: -414.998710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.998710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.403189 (E_RNA) where: Base-Base interactions energy: -283.156 where: short stacking energy: -130.928 Base-Backbone interact. energy: -0.006 local terms energy: -132.241056 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -430.253655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.253655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.420513 (E_RNA) where: Base-Base interactions energy: -298.021 where: short stacking energy: -142.643 Base-Backbone interact. energy: -0.312 local terms energy: -132.088170 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -411.183739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.183739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.419135 (E_RNA) where: Base-Base interactions energy: -283.100 where: short stacking energy: -124.886 Base-Backbone interact. energy: -0.299 local terms energy: -128.019653 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -366.800146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.800146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.010880 (E_RNA) where: Base-Base interactions energy: -257.798 where: short stacking energy: -104.874 Base-Backbone interact. energy: -0.326 local terms energy: -108.886850 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -313.827926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.827926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.973796 (E_RNA) where: Base-Base interactions energy: -218.429 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.076 local terms energy: -95.469012 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -282.861445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.861445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.140460 (E_RNA) where: Base-Base interactions energy: -183.464 where: short stacking energy: -81.124 Base-Backbone interact. energy: 0.389 local terms energy: -100.065403 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -451.158427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.158427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.432183 (E_RNA) where: Base-Base interactions energy: -311.096 where: short stacking energy: -136.994 Base-Backbone interact. energy: -0.334 local terms energy: -140.002199 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -37.097 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -454.695010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.695010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.770810 (E_RNA) where: Base-Base interactions energy: -310.438 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.001 local terms energy: -144.331007 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -432.389768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.389768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.770874 (E_RNA) where: Base-Base interactions energy: -297.298 where: short stacking energy: -139.421 Base-Backbone interact. energy: -2.636 local terms energy: -132.836771 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -438.451147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.451147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.718001 (E_RNA) where: Base-Base interactions energy: -319.480 where: short stacking energy: -134.383 Base-Backbone interact. energy: -0.636 local terms energy: -118.602191 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -40.842 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -432.617387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.617387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.029925 (E_RNA) where: Base-Base interactions energy: -302.749 where: short stacking energy: -134.662 Base-Backbone interact. energy: 0.654 local terms energy: -130.934517 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -409.147438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.147438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.289059 (E_RNA) where: Base-Base interactions energy: -275.843 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.166 local terms energy: -133.279431 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -393.351636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.351636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.446203 (E_RNA) where: Base-Base interactions energy: -266.128 where: short stacking energy: -108.703 Base-Backbone interact. energy: 0.011 local terms energy: -127.329045 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -372.777555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.777555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.870967 (E_RNA) where: Base-Base interactions energy: -261.323 where: short stacking energy: -114.449 Base-Backbone interact. energy: -0.202 local terms energy: -111.345346 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -295.351139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.351139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.614852 (E_RNA) where: Base-Base interactions energy: -186.404 where: short stacking energy: -83.589 Base-Backbone interact. energy: 0.132 local terms energy: -109.342409 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -306.719654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.719654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.894987 (E_RNA) where: Base-Base interactions energy: -191.585 where: short stacking energy: -97.363 Base-Backbone interact. energy: 0.632 local terms energy: -115.942018 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -467.495417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.495417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.603687 (E_RNA) where: Base-Base interactions energy: -320.595 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.159 local terms energy: -146.849301 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -435.615691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.615691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.878564 (E_RNA) where: Base-Base interactions energy: -291.515 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.540 local terms energy: -143.823880 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -36.347 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -433.466993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.466993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.774702 (E_RNA) where: Base-Base interactions energy: -287.094 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.054 local terms energy: -146.626837 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -431.393471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.393471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.464919 (E_RNA) where: Base-Base interactions energy: -290.953 where: short stacking energy: -136.334 Base-Backbone interact. energy: -0.005 local terms energy: -140.506952 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -18.941 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -425.131933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.131933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.440655 (E_RNA) where: Base-Base interactions energy: -304.568 where: short stacking energy: -123.475 Base-Backbone interact. energy: -0.881 local terms energy: -119.992169 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -34.588 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: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -407.188462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.188462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.719036 (E_RNA) where: Base-Base interactions energy: -280.538 where: short stacking energy: -127.992 Base-Backbone interact. energy: -0.022 local terms energy: -127.159383 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -402.474591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.474591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.521865 (E_RNA) where: Base-Base interactions energy: -282.895 where: short stacking energy: -124.501 Base-Backbone interact. energy: -0.033 local terms energy: -119.593443 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -367.420819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.420819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.504542 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -111.970 Base-Backbone interact. energy: 0.020 local terms energy: -112.769702 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -289.398966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.398966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.645904 (E_RNA) where: Base-Base interactions energy: -182.799 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.263 local terms energy: -106.583778 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -20.972 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -339.755700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.755700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.800273 (E_RNA) where: Base-Base interactions energy: -224.602 where: short stacking energy: -103.233 Base-Backbone interact. energy: -0.321 local terms energy: -114.877366 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -26.533 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: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -459.481053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.481053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.826751 (E_RNA) where: Base-Base interactions energy: -313.181 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.029 local terms energy: -146.617007 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -438.295959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.295959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.295959 (E_RNA) where: Base-Base interactions energy: -310.035 where: short stacking energy: -129.034 Base-Backbone interact. energy: -0.531 local terms energy: -127.730392 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -445.558830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.558830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.282869 (E_RNA) where: Base-Base interactions energy: -301.526 where: short stacking energy: -133.458 Base-Backbone interact. energy: 0.814 local terms energy: -145.571556 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -441.213448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.213448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.492831 (E_RNA) where: Base-Base interactions energy: -304.816 where: short stacking energy: -138.723 Base-Backbone interact. energy: -0.214 local terms energy: -136.462793 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -425.786608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.786608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.263905 (E_RNA) where: Base-Base interactions energy: -286.674 where: short stacking energy: -128.483 Base-Backbone interact. energy: -0.142 local terms energy: -139.448216 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -417.581369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.581369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.845920 (E_RNA) where: Base-Base interactions energy: -276.210 where: short stacking energy: -130.417 Base-Backbone interact. energy: -0.246 local terms energy: -141.390320 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -387.352642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.352642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.536199 (E_RNA) where: Base-Base interactions energy: -261.919 where: short stacking energy: -105.710 Base-Backbone interact. energy: -0.297 local terms energy: -125.319790 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -31.390 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: 128 Temperature: 1.250000 Total energy: -402.932113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.932113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.112322 (E_RNA) where: Base-Base interactions energy: -284.751 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.074 local terms energy: -119.287593 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -41.836 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -313.463818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.463818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.767462 (E_RNA) where: Base-Base interactions energy: -212.629 where: short stacking energy: -86.189 Base-Backbone interact. energy: 1.129 local terms energy: -102.267869 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -22.945 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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -282.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.422831 (E_RNA) where: Base-Base interactions energy: -192.052 where: short stacking energy: -85.874 Base-Backbone interact. energy: -0.756 local terms energy: -89.615127 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -468.835116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.835116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.965226 (E_RNA) where: Base-Base interactions energy: -326.872 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.012 local terms energy: -142.081190 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -440.381995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.381995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.652460 (E_RNA) where: Base-Base interactions energy: -305.488 where: short stacking energy: -135.702 Base-Backbone interact. energy: -1.336 local terms energy: -133.829096 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -428.911721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.911721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.042149 (E_RNA) where: Base-Base interactions energy: -290.171 where: short stacking energy: -129.314 Base-Backbone interact. energy: -0.486 local terms energy: -138.384645 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -34.338 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: 129 Temperature: 1.050000 Total energy: -428.185783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.185783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.361450 (E_RNA) where: Base-Base interactions energy: -297.145 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.388 local terms energy: -130.829005 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -418.311353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.311353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.717958 (E_RNA) where: Base-Base interactions energy: -285.758 where: short stacking energy: -121.967 Base-Backbone interact. energy: -1.052 local terms energy: -131.907511 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -35.340 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: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -401.253865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.253865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.611858 (E_RNA) where: Base-Base interactions energy: -275.808 where: short stacking energy: -124.258 Base-Backbone interact. energy: -0.664 local terms energy: -125.139754 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -32.789 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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -386.627105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.627105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.046004 (E_RNA) where: Base-Base interactions energy: -270.929 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.837 local terms energy: -115.279663 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -388.773888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.773888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.099147 (E_RNA) where: Base-Base interactions energy: -274.337 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.096 local terms energy: -114.666048 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -355.699462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.699462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.817496 (E_RNA) where: Base-Base interactions energy: -242.712 where: short stacking energy: -109.221 Base-Backbone interact. energy: -0.687 local terms energy: -112.417975 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -25.970 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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -284.336290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.336290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.594908 (E_RNA) where: Base-Base interactions energy: -191.877 where: short stacking energy: -86.693 Base-Backbone interact. energy: -0.192 local terms energy: -92.526241 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -18.644 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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -461.176254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.176254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.245970 (E_RNA) where: Base-Base interactions energy: -314.306 where: short stacking energy: -132.992 Base-Backbone interact. energy: -1.379 local terms energy: -145.561039 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -40.719 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -437.063644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.063644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.245801 (E_RNA) where: Base-Base interactions energy: -298.567 where: short stacking energy: -133.041 Base-Backbone interact. energy: -0.309 local terms energy: -138.369260 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -38.827 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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -443.045213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.045213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.173122 (E_RNA) where: Base-Base interactions energy: -308.784 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.006 local terms energy: -134.383607 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -42.392 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -419.202322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.202322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.432177 (E_RNA) where: Base-Base interactions energy: -286.884 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.168 local terms energy: -132.379633 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -429.308525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.308525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.581757 (E_RNA) where: Base-Base interactions energy: -291.976 where: short stacking energy: -137.412 Base-Backbone interact. energy: -0.062 local terms energy: -137.543505 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -42.931 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -414.721594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.721594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.740041 (E_RNA) where: Base-Base interactions energy: -287.944 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.032 local terms energy: -126.763772 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -32.350 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: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -393.397862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.397862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.448196 (E_RNA) where: Base-Base interactions energy: -260.808 where: short stacking energy: -100.542 Base-Backbone interact. energy: -0.577 local terms energy: -132.063939 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -376.495085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.495085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.833675 (E_RNA) where: Base-Base interactions energy: -260.514 where: short stacking energy: -97.338 Base-Backbone interact. energy: 1.123 local terms energy: -117.442206 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -370.090928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.090928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.134692 (E_RNA) where: Base-Base interactions energy: -254.863 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.051 local terms energy: -115.220698 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -286.395735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.395735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.577937 (E_RNA) where: Base-Base interactions energy: -189.443 where: short stacking energy: -88.528 Base-Backbone interact. energy: 1.040 local terms energy: -98.174525 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -464.488278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.488278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.708678 (E_RNA) where: Base-Base interactions energy: -320.420 where: short stacking energy: -137.229 Base-Backbone interact. energy: -1.603 local terms energy: -142.685770 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -454.331684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.331684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.401716 (E_RNA) where: Base-Base interactions energy: -304.268 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.132 local terms energy: -150.002018 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -41.962 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: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -427.637101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.637101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.909906 (E_RNA) where: Base-Base interactions energy: -288.378 where: short stacking energy: -136.743 Base-Backbone interact. energy: -0.003 local terms energy: -139.528996 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -39.813 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: 131 Temperature: 1.050000 Total energy: -427.541958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.541958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.789285 (E_RNA) where: Base-Base interactions energy: -292.425 where: short stacking energy: -124.817 Base-Backbone interact. energy: -0.723 local terms energy: -134.640786 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -424.666228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.666228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.351434 (E_RNA) where: Base-Base interactions energy: -289.832 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.071 local terms energy: -135.448621 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -425.902292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.902292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.174972 (E_RNA) where: Base-Base interactions energy: -309.845 where: short stacking energy: -127.396 Base-Backbone interact. energy: -0.122 local terms energy: -116.207554 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -390.808627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.808627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.256581 (E_RNA) where: Base-Base interactions energy: -270.633 where: short stacking energy: -109.292 Base-Backbone interact. energy: -0.105 local terms energy: -120.518979 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -365.661540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.661540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.109085 (E_RNA) where: Base-Base interactions energy: -261.417 where: short stacking energy: -113.018 Base-Backbone interact. energy: -0.284 local terms energy: -104.407819 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -29.698 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: 131 Temperature: 1.300000 Total energy: -375.293910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.293910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.454740 (E_RNA) where: Base-Base interactions energy: -256.147 where: short stacking energy: -115.595 Base-Backbone interact. energy: -1.144 local terms energy: -119.163454 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -279.758634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.758634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.931207 (E_RNA) where: Base-Base interactions energy: -192.129 where: short stacking energy: -93.755 Base-Backbone interact. energy: -0.522 local terms energy: -87.280213 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -11.808 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -16.006 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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -464.225877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.225877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.256299 (E_RNA) where: Base-Base interactions energy: -308.557 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.003 local terms energy: -155.696284 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -444.977365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.977365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.344043 (E_RNA) where: Base-Base interactions energy: -312.454 where: short stacking energy: -142.937 Base-Backbone interact. energy: -0.085 local terms energy: -132.804917 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -37.584 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: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -440.581202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.581202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.583110 (E_RNA) where: Base-Base interactions energy: -301.754 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.115 local terms energy: -138.714545 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -428.211660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.211660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.273329 (E_RNA) where: Base-Base interactions energy: -301.577 where: short stacking energy: -128.458 Base-Backbone interact. energy: 0.490 local terms energy: -127.186707 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -423.311115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.311115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.900660 (E_RNA) where: Base-Base interactions energy: -282.625 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.080 local terms energy: -141.195646 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -422.469919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.469919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.766397 (E_RNA) where: Base-Base interactions energy: -297.301 where: short stacking energy: -120.797 Base-Backbone interact. energy: -0.699 local terms energy: -124.765793 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -370.896602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.896602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.054886 (E_RNA) where: Base-Base interactions energy: -273.778 where: short stacking energy: -103.787 Base-Backbone interact. energy: -0.185 local terms energy: -97.091986 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -355.953745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.953745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.092951 (E_RNA) where: Base-Base interactions energy: -235.964 where: short stacking energy: -103.354 Base-Backbone interact. energy: -0.698 local terms energy: -119.431841 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -381.946127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.946127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.191747 (E_RNA) where: Base-Base interactions energy: -265.274 where: short stacking energy: -117.577 Base-Backbone interact. energy: -1.929 local terms energy: -114.988515 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -34.650 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -280.563406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.563406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.746455 (E_RNA) where: Base-Base interactions energy: -184.788 where: short stacking energy: -74.671 Base-Backbone interact. energy: -0.438 local terms energy: -95.520553 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -18.032 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: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -455.555613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.555613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.884384 (E_RNA) where: Base-Base interactions energy: -312.119 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.030 local terms energy: -143.735594 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -43.196 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: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -449.997762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.997762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098555 (E_RNA) where: Base-Base interactions energy: -310.231 where: short stacking energy: -128.362 Base-Backbone interact. energy: -0.137 local terms energy: -139.729946 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -36.923 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: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -447.469836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.469836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.089944 (E_RNA) where: Base-Base interactions energy: -302.026 where: short stacking energy: -146.541 Base-Backbone interact. energy: -0.007 local terms energy: -146.056480 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -43.637 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -439.289531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.289531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.418397 (E_RNA) where: Base-Base interactions energy: -299.453 where: short stacking energy: -131.251 Base-Backbone interact. energy: -1.375 local terms energy: -138.589976 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -38.970 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: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -422.251921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.251921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.476671 (E_RNA) where: Base-Base interactions energy: -279.723 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.003 local terms energy: -142.750189 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -36.004 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -413.296075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.296075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.450434 (E_RNA) where: Base-Base interactions energy: -276.525 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.191 local terms energy: -136.734229 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -387.237383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.237383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.590039 (E_RNA) where: Base-Base interactions energy: -279.682 where: short stacking energy: -123.504 Base-Backbone interact. energy: -0.111 local terms energy: -107.797114 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -34.294 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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -386.922722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.922722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.525792 (E_RNA) where: Base-Base interactions energy: -264.421 where: short stacking energy: -102.199 Base-Backbone interact. energy: -0.180 local terms energy: -122.924807 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -348.889975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.889975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.943415 (E_RNA) where: Base-Base interactions energy: -234.292 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.183 local terms energy: -114.467809 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -283.250998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.250998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.631895 (E_RNA) where: Base-Base interactions energy: -192.249 where: short stacking energy: -89.860 Base-Backbone interact. energy: 0.584 local terms energy: -91.966823 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -19.272 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: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -452.405132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.405132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.664195 (E_RNA) where: Base-Base interactions energy: -307.975 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.118 local terms energy: -144.571633 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -45.312 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -455.779887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.779887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.858264 (E_RNA) where: Base-Base interactions energy: -317.791 where: short stacking energy: -135.813 Base-Backbone interact. energy: -1.533 local terms energy: -136.534197 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -455.300091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.300091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.300091 (E_RNA) where: Base-Base interactions energy: -302.812 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.010 local terms energy: -152.477596 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -46.738 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: 134 Temperature: 1.050000 Total energy: -437.267612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.267612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.497191 (E_RNA) where: Base-Base interactions energy: -310.669 where: short stacking energy: -134.384 Base-Backbone interact. energy: 1.781 local terms energy: -128.608698 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -43.511 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -415.662977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.662977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.782633 (E_RNA) where: Base-Base interactions energy: -278.382 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.423 local terms energy: -136.977079 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -35.149 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -409.869921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.869921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.944976 (E_RNA) where: Base-Base interactions energy: -289.395 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.229 local terms energy: -120.320737 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -412.431448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.431448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.540919 (E_RNA) where: Base-Base interactions energy: -286.183 where: short stacking energy: -121.125 Base-Backbone interact. energy: -0.629 local terms energy: -125.729348 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -379.343189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.343189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.723816 (E_RNA) where: Base-Base interactions energy: -269.233 where: short stacking energy: -110.692 Base-Backbone interact. energy: -0.890 local terms energy: -109.601073 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -315.584275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.584275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.874923 (E_RNA) where: Base-Base interactions energy: -210.603 where: short stacking energy: -91.752 Base-Backbone interact. energy: -0.480 local terms energy: -104.792430 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -28.465 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: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -285.347517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.347517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.461261 (E_RNA) where: Base-Base interactions energy: -185.108 where: short stacking energy: -83.225 Base-Backbone interact. energy: -0.370 local terms energy: -99.983882 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -14.919 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: 135 Temperature: 0.900000 Total energy: -459.810677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.810677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.887990 (E_RNA) where: Base-Base interactions energy: -312.534 where: short stacking energy: -137.909 Base-Backbone interact. energy: -0.001 local terms energy: -147.353297 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -443.807882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.807882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.147005 (E_RNA) where: Base-Base interactions energy: -302.194 where: short stacking energy: -127.414 Base-Backbone interact. energy: 0.625 local terms energy: -142.578655 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -433.922896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.922896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.947271 (E_RNA) where: Base-Base interactions energy: -304.174 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.973 local terms energy: -128.800659 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -37.533 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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -416.801601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.801601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.939755 (E_RNA) where: Base-Base interactions energy: -287.279 where: short stacking energy: -126.357 Base-Backbone interact. energy: -0.103 local terms energy: -129.557961 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -411.820240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.820240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.825122 (E_RNA) where: Base-Base interactions energy: -276.696 where: short stacking energy: -117.038 Base-Backbone interact. energy: -0.102 local terms energy: -135.026726 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -419.080124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.080124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.090572 (E_RNA) where: Base-Base interactions energy: -287.289 where: short stacking energy: -121.059 Base-Backbone interact. energy: -0.422 local terms energy: -131.379358 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -401.177631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.177631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.285144 (E_RNA) where: Base-Base interactions energy: -296.072 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.283 local terms energy: -104.929566 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -21.571 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: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -381.742824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.742824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.908141 (E_RNA) where: Base-Base interactions energy: -265.091 where: short stacking energy: -113.087 Base-Backbone interact. energy: -0.341 local terms energy: -116.476384 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -346.128267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.128267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.461698 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -97.674 Base-Backbone interact. energy: -0.435 local terms energy: -124.124690 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -289.793765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.793765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.814407 (E_RNA) where: Base-Base interactions energy: -199.535 where: short stacking energy: -88.140 Base-Backbone interact. energy: 0.997 local terms energy: -91.276385 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -465.467185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.467185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.528461 (E_RNA) where: Base-Base interactions energy: -317.522 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.242 local terms energy: -147.764978 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -461.364720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.364720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.403663 (E_RNA) where: Base-Base interactions energy: -320.214 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.255 local terms energy: -140.935014 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -44.073 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -454.049227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.049227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.397292 (E_RNA) where: Base-Base interactions energy: -314.340 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.484 local terms energy: -139.573149 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -423.913808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.913808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.964263 (E_RNA) where: Base-Base interactions energy: -299.473 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.641 local terms energy: -123.849991 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -429.348054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.348054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.468039 (E_RNA) where: Base-Base interactions energy: -294.073 where: short stacking energy: -118.187 Base-Backbone interact. energy: -1.374 local terms energy: -134.020841 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -31.257 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: 136 Temperature: 1.150000 Total energy: -422.133746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.133746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.193104 (E_RNA) where: Base-Base interactions energy: -285.169 where: short stacking energy: -122.656 Base-Backbone interact. energy: -0.765 local terms energy: -136.259888 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -380.668412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.668412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.991940 (E_RNA) where: Base-Base interactions energy: -255.193 where: short stacking energy: -112.868 Base-Backbone interact. energy: 1.502 local terms energy: -127.300842 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -31.021 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: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -395.633308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.633308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.993930 (E_RNA) where: Base-Base interactions energy: -265.867 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.359 local terms energy: -129.767723 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -270.352682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.352682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.980351 (E_RNA) where: Base-Base interactions energy: -174.781 where: short stacking energy: -78.184 Base-Backbone interact. energy: 0.221 local terms energy: -96.420675 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -14.676 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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -295.500460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.500460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.865030 (E_RNA) where: Base-Base interactions energy: -192.292 where: short stacking energy: -82.461 Base-Backbone interact. energy: -0.298 local terms energy: -103.274683 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -463.390847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.390847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.496721 (E_RNA) where: Base-Base interactions energy: -321.074 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.001 local terms energy: -142.422115 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -450.759626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.759626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.905236 (E_RNA) where: Base-Base interactions energy: -315.175 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.158 local terms energy: -135.572404 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -42.366 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -443.973982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.973982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.178275 (E_RNA) where: Base-Base interactions energy: -307.232 where: short stacking energy: -130.215 Base-Backbone interact. energy: 1.926 local terms energy: -138.872092 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -433.249079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.249079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.258669 (E_RNA) where: Base-Base interactions energy: -312.991 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.628 local terms energy: -119.639491 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -422.267245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.267245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.404466 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -122.135 Base-Backbone interact. energy: -0.383 local terms energy: -130.851159 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -409.535857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.535857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.685602 (E_RNA) where: Base-Base interactions energy: -277.757 where: short stacking energy: -116.640 Base-Backbone interact. energy: -1.573 local terms energy: -130.355217 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -404.233796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.233796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.425777 (E_RNA) where: Base-Base interactions energy: -290.786 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.373 local terms energy: -113.266801 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -353.503231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.503231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.763628 (E_RNA) where: Base-Base interactions energy: -251.585 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.228 local terms energy: -101.950350 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -23.959 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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -280.395375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.395375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.818119 (E_RNA) where: Base-Base interactions energy: -185.626 where: short stacking energy: -86.355 Base-Backbone interact. energy: -0.495 local terms energy: -95.697184 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -302.362122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.362122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.598565 (E_RNA) where: Base-Base interactions energy: -203.473 where: short stacking energy: -88.317 Base-Backbone interact. energy: -0.342 local terms energy: -98.783885 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -15.961 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: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -457.527880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.527880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.635087 (E_RNA) where: Base-Base interactions energy: -305.368 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.023 local terms energy: -152.244671 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -446.557068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.557068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.703107 (E_RNA) where: Base-Base interactions energy: -307.768 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.615 local terms energy: -138.320041 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -43.752 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -434.745692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.745692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.274512 (E_RNA) where: Base-Base interactions energy: -299.552 where: short stacking energy: -124.820 Base-Backbone interact. energy: -0.400 local terms energy: -135.322443 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -427.748769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.748769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.748769 (E_RNA) where: Base-Base interactions energy: -297.421 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.880 local terms energy: -129.447645 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -418.304941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.304941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.734210 (E_RNA) where: Base-Base interactions energy: -283.401 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.251 local terms energy: -135.082401 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -416.118338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.118338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.367271 (E_RNA) where: Base-Base interactions energy: -290.335 where: short stacking energy: -132.744 Base-Backbone interact. energy: -0.183 local terms energy: -125.848505 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -403.875272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.875272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.033366 (E_RNA) where: Base-Base interactions energy: -271.863 where: short stacking energy: -117.679 Base-Backbone interact. energy: 0.939 local terms energy: -133.109684 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -345.731687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.731687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.057078 (E_RNA) where: Base-Base interactions energy: -239.022 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.461 local terms energy: -106.573443 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -305.515626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.515626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.495453 (E_RNA) where: Base-Base interactions energy: -207.095 where: short stacking energy: -87.967 Base-Backbone interact. energy: -0.434 local terms energy: -98.966334 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -295.176596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.176596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.488212 (E_RNA) where: Base-Base interactions energy: -195.483 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.533 local terms energy: -100.472424 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -16.523 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -454.141590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.141590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.241843 (E_RNA) where: Base-Base interactions energy: -306.278 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.036 local terms energy: -147.927503 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -454.445222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.445222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.750462 (E_RNA) where: Base-Base interactions energy: -306.910 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.016 local terms energy: -147.824250 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -41.367 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: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -448.236594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.236594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.737844 (E_RNA) where: Base-Base interactions energy: -312.277 where: short stacking energy: -133.738 Base-Backbone interact. energy: -0.328 local terms energy: -136.133569 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -36.948 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -428.948634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.948634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.217484 (E_RNA) where: Base-Base interactions energy: -297.603 where: short stacking energy: -126.710 Base-Backbone interact. energy: -0.353 local terms energy: -131.261627 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -29.986 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -410.328799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.328799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.459690 (E_RNA) where: Base-Base interactions energy: -282.759 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.690 local terms energy: -127.010584 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -413.150569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.150569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.824470 (E_RNA) where: Base-Base interactions energy: -282.480 where: short stacking energy: -136.982 Base-Backbone interact. energy: 0.587 local terms energy: -131.931490 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -41.518 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -404.526640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.526640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.944928 (E_RNA) where: Base-Base interactions energy: -285.990 where: short stacking energy: -122.141 Base-Backbone interact. energy: -0.615 local terms energy: -118.339570 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -32.134 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -339.814509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.814509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.568917 (E_RNA) where: Base-Base interactions energy: -228.224 where: short stacking energy: -107.338 Base-Backbone interact. energy: -0.526 local terms energy: -111.818831 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -30.674 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -306.877302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.877302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.461580 (E_RNA) where: Base-Base interactions energy: -194.983 where: short stacking energy: -80.821 Base-Backbone interact. energy: -0.216 local terms energy: -112.261876 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -274.858937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.858937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.764131 (E_RNA) where: Base-Base interactions energy: -173.060 where: short stacking energy: -80.075 Base-Backbone interact. energy: -0.354 local terms energy: -102.349833 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -16.172 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -465.156604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.156604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.299123 (E_RNA) where: Base-Base interactions energy: -313.981 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.614 local terms energy: -150.704664 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -452.176927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.176927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.481032 (E_RNA) where: Base-Base interactions energy: -310.185 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.107 local terms energy: -142.188902 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -435.178402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.178402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.310428 (E_RNA) where: Base-Base interactions energy: -300.870 where: short stacking energy: -127.116 Base-Backbone interact. energy: -0.021 local terms energy: -134.419377 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -37.249 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -410.960243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.960243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.588674 (E_RNA) where: Base-Base interactions energy: -288.527 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.565 local terms energy: -122.496344 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -30.116 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -399.388463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.388463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.421700 (E_RNA) where: Base-Base interactions energy: -275.799 where: short stacking energy: -112.764 Base-Backbone interact. energy: -0.086 local terms energy: -123.536316 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -409.794853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.794853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.803067 (E_RNA) where: Base-Base interactions energy: -279.361 where: short stacking energy: -128.721 Base-Backbone interact. energy: -0.020 local terms energy: -130.421591 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -395.527057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.527057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.997418 (E_RNA) where: Base-Base interactions energy: -266.603 where: short stacking energy: -117.399 Base-Backbone interact. energy: -0.212 local terms energy: -129.182282 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -32.504 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -378.252972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.252972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.696444 (E_RNA) where: Base-Base interactions energy: -256.706 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.117 local terms energy: -121.872899 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -31.350 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: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -316.536180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.536180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.671985 (E_RNA) where: Base-Base interactions energy: -208.793 where: short stacking energy: -99.232 Base-Backbone interact. energy: -0.960 local terms energy: -106.919821 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -27.512 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -294.436218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.436218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.863701 (E_RNA) where: Base-Base interactions energy: -206.220 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.206 local terms energy: -88.437904 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -26.586 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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -453.641066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.641066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.939460 (E_RNA) where: Base-Base interactions energy: -313.269 where: short stacking energy: -133.606 Base-Backbone interact. energy: -0.043 local terms energy: -140.628031 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -439.237791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.237791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.636951 (E_RNA) where: Base-Base interactions energy: -298.512 where: short stacking energy: -136.132 Base-Backbone interact. energy: -0.061 local terms energy: -141.063909 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -433.003877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.003877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.257994 (E_RNA) where: Base-Base interactions energy: -302.823 where: short stacking energy: -122.203 Base-Backbone interact. energy: -0.586 local terms energy: -129.849193 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -423.613082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.613082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.657840 (E_RNA) where: Base-Base interactions energy: -286.132 where: short stacking energy: -126.742 Base-Backbone interact. energy: -0.050 local terms energy: -137.475863 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -410.749813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.749813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.124928 (E_RNA) where: Base-Base interactions energy: -282.247 where: short stacking energy: -122.829 Base-Backbone interact. energy: 0.314 local terms energy: -129.192266 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -396.954345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.954345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.982843 (E_RNA) where: Base-Base interactions energy: -276.985 where: short stacking energy: -124.764 Base-Backbone interact. energy: -0.022 local terms energy: -119.976311 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -36.109 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -408.530640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.530640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.704267 (E_RNA) where: Base-Base interactions energy: -288.938 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.742 local terms energy: -119.025071 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -366.045870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.045870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.305259 (E_RNA) where: Base-Base interactions energy: -243.214 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.658 local terms energy: -122.433750 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -307.122123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.122123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.340120 (E_RNA) where: Base-Base interactions energy: -196.214 where: short stacking energy: -97.937 Base-Backbone interact. energy: 1.083 local terms energy: -112.209168 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -24.151 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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -281.820696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.820696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.839216 (E_RNA) where: Base-Base interactions energy: -187.877 where: short stacking energy: -88.746 Base-Backbone interact. energy: 0.942 local terms energy: -95.904699 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -454.350364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.350364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.647691 (E_RNA) where: Base-Base interactions energy: -308.589 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.589 local terms energy: -145.468939 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -438.877362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.877362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.982391 (E_RNA) where: Base-Base interactions energy: -297.698 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.001 local terms energy: -141.284170 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -438.505917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.505917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.514787 (E_RNA) where: Base-Base interactions energy: -293.831 where: short stacking energy: -136.183 Base-Backbone interact. energy: -0.904 local terms energy: -143.779778 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -41.591 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -427.610837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.610837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.680648 (E_RNA) where: Base-Base interactions energy: -290.293 where: short stacking energy: -124.091 Base-Backbone interact. energy: -0.601 local terms energy: -136.787327 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -34.709 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -408.444314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.444314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.915812 (E_RNA) where: Base-Base interactions energy: -280.985 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.432 local terms energy: -127.499156 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -409.755769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.755769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.868912 (E_RNA) where: Base-Base interactions energy: -285.187 where: short stacking energy: -120.934 Base-Backbone interact. energy: -0.091 local terms energy: -124.590395 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -37.508 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -395.435429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.435429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.538057 (E_RNA) where: Base-Base interactions energy: -272.716 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.126 local terms energy: -122.695309 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -34.791 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -327.722906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.722906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.045291 (E_RNA) where: Base-Base interactions energy: -220.696 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.282 local terms energy: -107.067391 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -325.842402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.842402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.021732 (E_RNA) where: Base-Base interactions energy: -211.985 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.609 local terms energy: -113.426772 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -299.651983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.651983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.710022 (E_RNA) where: Base-Base interactions energy: -200.456 where: short stacking energy: -86.045 Base-Backbone interact. energy: -1.423 local terms energy: -97.831630 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -18.623 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: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -458.041899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.041899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.152752 (E_RNA) where: Base-Base interactions energy: -314.230 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.178 local terms energy: -143.744705 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -42.523 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: 143 Temperature: 0.950000 Total energy: -442.577109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.577109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.724502 (E_RNA) where: Base-Base interactions energy: -294.668 where: short stacking energy: -125.958 Base-Backbone interact. energy: -0.236 local terms energy: -147.820580 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -432.037482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.037482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.296391 (E_RNA) where: Base-Base interactions energy: -289.768 where: short stacking energy: -130.930 Base-Backbone interact. energy: -1.162 local terms energy: -141.366147 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -421.736324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.736324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.854747 (E_RNA) where: Base-Base interactions energy: -283.385 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.499 local terms energy: -137.970863 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -418.655486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.655486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.819477 (E_RNA) where: Base-Base interactions energy: -289.767 where: short stacking energy: -119.965 Base-Backbone interact. energy: -0.200 local terms energy: -128.851546 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -395.045683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.045683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.314273 (E_RNA) where: Base-Base interactions energy: -258.688 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.013 local terms energy: -136.613894 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -398.430481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.430481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.583569 (E_RNA) where: Base-Base interactions energy: -275.909 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.411 local terms energy: -122.263094 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -31.073 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: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -333.350835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.350835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.448442 (E_RNA) where: Base-Base interactions energy: -231.240 where: short stacking energy: -105.301 Base-Backbone interact. energy: 0.003 local terms energy: -102.210805 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -293.854227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.854227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.211567 (E_RNA) where: Base-Base interactions energy: -189.387 where: short stacking energy: -82.466 Base-Backbone interact. energy: 0.481 local terms energy: -105.306052 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -21.078 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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -380.787378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.787378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.878768 (E_RNA) where: Base-Base interactions energy: -265.163 where: short stacking energy: -113.283 Base-Backbone interact. energy: -0.336 local terms energy: -115.379388 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -469.310095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.310095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.310095 (E_RNA) where: Base-Base interactions energy: -317.852 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.741 local terms energy: -150.717177 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -42.050 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -456.008758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.008758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.091197 (E_RNA) where: Base-Base interactions energy: -309.264 where: short stacking energy: -144.241 Base-Backbone interact. energy: -1.213 local terms energy: -145.614087 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -437.247958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.247958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.488090 (E_RNA) where: Base-Base interactions energy: -290.717 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.242 local terms energy: -146.528625 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -38.820 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -422.736342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.736342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.913078 (E_RNA) where: Base-Base interactions energy: -285.192 where: short stacking energy: -126.611 Base-Backbone interact. energy: 0.924 local terms energy: -138.644856 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -421.876607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.876607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.945034 (E_RNA) where: Base-Base interactions energy: -292.877 where: short stacking energy: -123.049 Base-Backbone interact. energy: -0.215 local terms energy: -128.853660 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -408.220888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.220888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.727702 (E_RNA) where: Base-Base interactions energy: -287.754 where: short stacking energy: -118.899 Base-Backbone interact. energy: -0.687 local terms energy: -120.286699 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -404.871910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.871910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.006702 (E_RNA) where: Base-Base interactions energy: -272.749 where: short stacking energy: -118.819 Base-Backbone interact. energy: -0.287 local terms energy: -131.971194 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -35.228 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -336.339227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.339227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.960465 (E_RNA) where: Base-Base interactions energy: -232.621 where: short stacking energy: -87.742 Base-Backbone interact. energy: -0.423 local terms energy: -103.916032 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -361.312802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.312802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.395093 (E_RNA) where: Base-Base interactions energy: -247.822 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.168 local terms energy: -113.404882 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -299.769456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.769456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.778714 (E_RNA) where: Base-Base interactions energy: -189.807 where: short stacking energy: -87.196 Base-Backbone interact. energy: -0.382 local terms energy: -109.590579 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -22.741 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: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -456.505862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.505862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.871907 (E_RNA) where: Base-Base interactions energy: -308.406 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.014 local terms energy: -148.451978 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -42.982 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -457.955751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.955751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.166065 (E_RNA) where: Base-Base interactions energy: -314.889 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.295 local terms energy: -142.982284 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -437.354463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.354463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.443068 (E_RNA) where: Base-Base interactions energy: -300.147 where: short stacking energy: -127.802 Base-Backbone interact. energy: -0.247 local terms energy: -137.049046 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -424.203697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.203697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.528193 (E_RNA) where: Base-Base interactions energy: -289.542 where: short stacking energy: -120.675 Base-Backbone interact. energy: -0.068 local terms energy: -134.919024 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -411.238356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.238356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.440590 (E_RNA) where: Base-Base interactions energy: -287.675 where: short stacking energy: -119.982 Base-Backbone interact. energy: -0.934 local terms energy: -122.831072 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -31.460 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -413.459370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.459370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.556555 (E_RNA) where: Base-Base interactions energy: -282.027 where: short stacking energy: -127.886 Base-Backbone interact. energy: -0.139 local terms energy: -131.390303 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -41.085 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -398.551400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.551400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.587738 (E_RNA) where: Base-Base interactions energy: -273.484 where: short stacking energy: -122.401 Base-Backbone interact. energy: -0.165 local terms energy: -124.939216 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -33.763 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: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -365.769915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.769915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.206103 (E_RNA) where: Base-Base interactions energy: -244.709 where: short stacking energy: -120.300 Base-Backbone interact. energy: -0.298 local terms energy: -121.198974 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -370.047094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.047094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.246323 (E_RNA) where: Base-Base interactions energy: -251.374 where: short stacking energy: -109.582 Base-Backbone interact. energy: 0.720 local terms energy: -119.592978 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -287.152127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.152127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.393613 (E_RNA) where: Base-Base interactions energy: -188.253 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.136 local terms energy: -99.004479 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -464.826522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.826522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.018398 (E_RNA) where: Base-Base interactions energy: -321.064 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.091 local terms energy: -143.863199 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -44.396 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -453.150321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.150321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.681354 (E_RNA) where: Base-Base interactions energy: -308.434 where: short stacking energy: -133.110 Base-Backbone interact. energy: 0.044 local terms energy: -145.291296 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -452.335285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.335285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.664195 (E_RNA) where: Base-Base interactions energy: -308.299 where: short stacking energy: -135.981 Base-Backbone interact. energy: -0.242 local terms energy: -145.122908 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -421.742433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.742433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.164472 (E_RNA) where: Base-Base interactions energy: -284.959 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.191 local terms energy: -137.014199 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -428.231192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.231192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.289041 (E_RNA) where: Base-Base interactions energy: -296.980 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.938 local terms energy: -130.371229 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -413.762172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.762172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.925535 (E_RNA) where: Base-Base interactions energy: -282.449 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.475 local terms energy: -131.001486 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -33.351 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: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -393.912816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.912816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.120242 (E_RNA) where: Base-Base interactions energy: -277.895 where: short stacking energy: -112.791 Base-Backbone interact. energy: 0.204 local terms energy: -116.429504 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -392.557545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.557545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.583314 (E_RNA) where: Base-Base interactions energy: -274.835 where: short stacking energy: -119.123 Base-Backbone interact. energy: -0.856 local terms energy: -116.892263 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -35.430 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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -292.267889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.267889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.383225 (E_RNA) where: Base-Base interactions energy: -195.371 where: short stacking energy: -84.001 Base-Backbone interact. energy: 0.700 local terms energy: -97.712401 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -18.690 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: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -361.771815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.850786 (E_RNA) where: Base-Base interactions energy: -247.320 where: short stacking energy: -106.658 Base-Backbone interact. energy: -0.091 local terms energy: -114.439423 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -448.381151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.381151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.605600 (E_RNA) where: Base-Base interactions energy: -305.257 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.102 local terms energy: -143.246936 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -447.944598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.944598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.979147 (E_RNA) where: Base-Base interactions energy: -305.259 where: short stacking energy: -131.993 Base-Backbone interact. energy: -0.027 local terms energy: -142.692874 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -442.092122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.092122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.192951 (E_RNA) where: Base-Base interactions energy: -306.710 where: short stacking energy: -137.450 Base-Backbone interact. energy: 0.163 local terms energy: -135.645523 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -41.230 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: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -438.594432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.594432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.605510 (E_RNA) where: Base-Base interactions energy: -307.687 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.648 local terms energy: -130.270576 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -38.700 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -413.815879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.815879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.400048 (E_RNA) where: Base-Base interactions energy: -276.033 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.500 local terms energy: -137.866617 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -37.800 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: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -414.494075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.494075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.718677 (E_RNA) where: Base-Base interactions energy: -293.112 where: short stacking energy: -127.168 Base-Backbone interact. energy: -0.593 local terms energy: -121.013862 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -394.321950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.321950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.646724 (E_RNA) where: Base-Base interactions energy: -262.614 where: short stacking energy: -112.892 Base-Backbone interact. energy: -0.313 local terms energy: -131.720134 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -406.755377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.755377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.897117 (E_RNA) where: Base-Base interactions energy: -279.596 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.189 local terms energy: -127.112949 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -287.327798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.327798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.461171 (E_RNA) where: Base-Base interactions energy: -171.263 where: short stacking energy: -82.182 Base-Backbone interact. energy: -0.814 local terms energy: -115.384335 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -301.827536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.827536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.875134 (E_RNA) where: Base-Base interactions energy: -219.763 where: short stacking energy: -99.354 Base-Backbone interact. energy: -0.388 local terms energy: -81.724192 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -17.895 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -457.874258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.874258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.129140 (E_RNA) where: Base-Base interactions energy: -312.564 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.141 local terms energy: -145.424522 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -449.665512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.665512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.685572 (E_RNA) where: Base-Base interactions energy: -314.386 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.260 local terms energy: -135.039504 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -439.918848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.918848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.293223 (E_RNA) where: Base-Base interactions energy: -305.667 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.267 local terms energy: -134.358920 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -40.961 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: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -431.838014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.838014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.084894 (E_RNA) where: Base-Base interactions energy: -305.675 where: short stacking energy: -136.053 Base-Backbone interact. energy: 0.524 local terms energy: -126.933890 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -402.272392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.272392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.466399 (E_RNA) where: Base-Base interactions energy: -283.087 where: short stacking energy: -112.140 Base-Backbone interact. energy: -0.231 local terms energy: -119.148629 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -32.646 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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -406.665189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.665189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.841812 (E_RNA) where: Base-Base interactions energy: -280.002 where: short stacking energy: -118.105 Base-Backbone interact. energy: -1.204 local terms energy: -125.635719 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -398.666936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.666936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.869659 (E_RNA) where: Base-Base interactions energy: -285.585 where: short stacking energy: -118.038 Base-Backbone interact. energy: 3.009 local terms energy: -116.294034 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -395.059639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.059639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.371229 (E_RNA) where: Base-Base interactions energy: -273.794 where: short stacking energy: -121.495 Base-Backbone interact. energy: 0.617 local terms energy: -122.194406 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -373.910774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.910774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.917231 (E_RNA) where: Base-Base interactions energy: -260.650 where: short stacking energy: -102.179 Base-Backbone interact. energy: -0.779 local terms energy: -112.487935 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -31.708 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: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -284.657868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.657868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.704868 (E_RNA) where: Base-Base interactions energy: -184.253 where: short stacking energy: -68.452 Base-Backbone interact. energy: 0.292 local terms energy: -100.744090 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -469.956863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.956863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.961184 (E_RNA) where: Base-Base interactions energy: -320.798 where: short stacking energy: -137.439 Base-Backbone interact. energy: -1.408 local terms energy: -147.755803 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -37.772 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -446.420115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.420115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.444807 (E_RNA) where: Base-Base interactions energy: -311.327 where: short stacking energy: -137.295 Base-Backbone interact. energy: -0.264 local terms energy: -134.853021 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -437.110023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.110023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.218398 (E_RNA) where: Base-Base interactions energy: -298.149 where: short stacking energy: -129.665 Base-Backbone interact. energy: -0.966 local terms energy: -138.102884 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -437.363183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.363183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.737658 (E_RNA) where: Base-Base interactions energy: -295.469 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.116 local terms energy: -142.152699 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -428.149699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.149699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.197398 (E_RNA) where: Base-Base interactions energy: -297.683 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.008 local terms energy: -130.506350 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -403.935833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.935833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.346652 (E_RNA) where: Base-Base interactions energy: -276.056 where: short stacking energy: -129.133 Base-Backbone interact. energy: -0.477 local terms energy: -127.814280 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -385.266036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.266036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.310314 (E_RNA) where: Base-Base interactions energy: -272.649 where: short stacking energy: -108.022 Base-Backbone interact. energy: -0.710 local terms energy: -111.951480 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -26.828 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -359.560830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.560830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.811146 (E_RNA) where: Base-Base interactions energy: -251.179 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.458 local terms energy: -108.174318 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -369.223882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.223882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.472131 (E_RNA) where: Base-Base interactions energy: -241.676 where: short stacking energy: -111.578 Base-Backbone interact. energy: -0.258 local terms energy: -127.538027 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -35.539 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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -291.767528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.767528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.959603 (E_RNA) where: Base-Base interactions energy: -186.831 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.121 local terms energy: -105.008310 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -456.231615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.231615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.667581 (E_RNA) where: Base-Base interactions energy: -316.410 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.622 local terms energy: -139.634969 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -41.510 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: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -449.998438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.998438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.373098 (E_RNA) where: Base-Base interactions energy: -315.290 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.357 local terms energy: -134.725605 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -42.407 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -442.313692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.313692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.560558 (E_RNA) where: Base-Base interactions energy: -304.554 where: short stacking energy: -135.909 Base-Backbone interact. energy: -0.071 local terms energy: -137.935745 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -43.184 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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -431.826480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.826480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.826480 (E_RNA) where: Base-Base interactions energy: -299.866 where: short stacking energy: -140.397 Base-Backbone interact. energy: -0.091 local terms energy: -131.869348 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -45.630 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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -431.041029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.041029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.190529 (E_RNA) where: Base-Base interactions energy: -300.543 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.172 local terms energy: -130.475868 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -39.389 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -412.219394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.219394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.250213 (E_RNA) where: Base-Base interactions energy: -279.655 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.182 local terms energy: -132.413025 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -36.534 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: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -385.493895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.493895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.725522 (E_RNA) where: Base-Base interactions energy: -262.157 where: short stacking energy: -122.901 Base-Backbone interact. energy: 1.770 local terms energy: -125.338961 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -34.136 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -357.491521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.491521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.542559 (E_RNA) where: Base-Base interactions energy: -232.006 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.052 local terms energy: -125.484505 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -383.947712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.947712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.120453 (E_RNA) where: Base-Base interactions energy: -270.584 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.030 local terms energy: -113.505958 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -32.569 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: 150 Temperature: 1.350000 Total energy: -286.696245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.696245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.001595 (E_RNA) where: Base-Base interactions energy: -180.577 where: short stacking energy: -83.204 Base-Backbone interact. energy: -0.162 local terms energy: -106.262391 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -452.942897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.942897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.035356 (E_RNA) where: Base-Base interactions energy: -311.781 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.151 local terms energy: -141.103130 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -450.185753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.185753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.215890 (E_RNA) where: Base-Base interactions energy: -303.075 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.638 local terms energy: -146.503150 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -43.605 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -441.816230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.816230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.828789 (E_RNA) where: Base-Base interactions energy: -303.997 where: short stacking energy: -132.169 Base-Backbone interact. energy: -0.260 local terms energy: -137.571346 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -38.255 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: 151 Temperature: 1.050000 Total energy: -431.096105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.096105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.453397 (E_RNA) where: Base-Base interactions energy: -305.136 where: short stacking energy: -127.329 Base-Backbone interact. energy: -0.552 local terms energy: -125.764790 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -36.028 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: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -423.415249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.415249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.906550 (E_RNA) where: Base-Base interactions energy: -299.316 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.201 local terms energy: -124.389365 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -406.505593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.505593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.619317 (E_RNA) where: Base-Base interactions energy: -282.571 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.150 local terms energy: -123.898867 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -30.290 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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -384.694897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.694897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.968513 (E_RNA) where: Base-Base interactions energy: -274.480 where: short stacking energy: -109.641 Base-Backbone interact. energy: -0.235 local terms energy: -110.253222 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -406.949322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.949322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.961806 (E_RNA) where: Base-Base interactions energy: -275.316 where: short stacking energy: -123.365 Base-Backbone interact. energy: -0.077 local terms energy: -131.569595 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -331.138149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.138149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.676210 (E_RNA) where: Base-Base interactions energy: -226.027 where: short stacking energy: -103.745 Base-Backbone interact. energy: -0.157 local terms energy: -105.492234 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -290.328583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.328583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.664319 (E_RNA) where: Base-Base interactions energy: -204.960 where: short stacking energy: -87.780 Base-Backbone interact. energy: -0.939 local terms energy: -84.765262 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -454.905604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.905604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.920224 (E_RNA) where: Base-Base interactions energy: -316.875 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.700 local terms energy: -137.345736 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -454.142758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.142758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.194490 (E_RNA) where: Base-Base interactions energy: -308.933 where: short stacking energy: -132.045 Base-Backbone interact. energy: -0.665 local terms energy: -144.596145 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -442.137769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.137769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.326730 (E_RNA) where: Base-Base interactions energy: -296.113 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.284 local terms energy: -145.929738 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -40.246 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: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -430.301441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.301441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.489612 (E_RNA) where: Base-Base interactions energy: -300.966 where: short stacking energy: -126.337 Base-Backbone interact. energy: -0.527 local terms energy: -128.996365 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -423.416180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.416180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.759735 (E_RNA) where: Base-Base interactions energy: -290.799 where: short stacking energy: -131.215 Base-Backbone interact. energy: -1.464 local terms energy: -131.496540 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -418.537467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.537467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.947274 (E_RNA) where: Base-Base interactions energy: -287.645 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.396 local terms energy: -130.906370 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -410.081495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.081495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.110815 (E_RNA) where: Base-Base interactions energy: -274.316 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.158 local terms energy: -135.636635 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -39.627 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: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -395.484338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.484338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.659364 (E_RNA) where: Base-Base interactions energy: -269.873 where: short stacking energy: -111.095 Base-Backbone interact. energy: -0.045 local terms energy: -125.740753 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -35.490 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: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -330.907536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.907536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.386961 (E_RNA) where: Base-Base interactions energy: -209.066 where: short stacking energy: -99.576 Base-Backbone interact. energy: -0.340 local terms energy: -121.980281 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -27.229 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -296.341509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.341509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.472489 (E_RNA) where: Base-Base interactions energy: -189.613 where: short stacking energy: -92.690 Base-Backbone interact. energy: -2.374 local terms energy: -104.486025 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -18.419 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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -460.192852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.192852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.217789 (E_RNA) where: Base-Base interactions energy: -310.304 where: short stacking energy: -140.173 Base-Backbone interact. energy: -0.642 local terms energy: -149.271846 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -445.942364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.942364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.993345 (E_RNA) where: Base-Base interactions energy: -299.449 where: short stacking energy: -132.841 Base-Backbone interact. energy: -0.528 local terms energy: -146.015391 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -40.466 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -441.266193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.266193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.350432 (E_RNA) where: Base-Base interactions energy: -307.888 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.008 local terms energy: -133.455087 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -421.657190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.657190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.940629 (E_RNA) where: Base-Base interactions energy: -288.543 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.159 local terms energy: -133.238795 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -419.061853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.061853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.317256 (E_RNA) where: Base-Base interactions energy: -279.793 where: short stacking energy: -129.761 Base-Backbone interact. energy: -0.231 local terms energy: -139.293526 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -39.167 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: 153 Temperature: 1.150000 Total energy: -372.862013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.862013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.245366 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -102.889 Base-Backbone interact. energy: -0.081 local terms energy: -124.313175 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -33.595 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -399.932547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.932547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.264715 (E_RNA) where: Base-Base interactions energy: -276.629 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.002 local terms energy: -123.634033 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -39.576 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -381.820655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.820655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.130208 (E_RNA) where: Base-Base interactions energy: -257.501 where: short stacking energy: -115.125 Base-Backbone interact. energy: -0.003 local terms energy: -124.626038 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -34.310 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: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -331.339943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.339943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.515870 (E_RNA) where: Base-Base interactions energy: -229.126 where: short stacking energy: -99.651 Base-Backbone interact. energy: -0.262 local terms energy: -102.128213 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -292.002859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.002859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.332642 (E_RNA) where: Base-Base interactions energy: -189.067 where: short stacking energy: -82.073 Base-Backbone interact. energy: 1.185 local terms energy: -104.450168 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -20.267 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: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -459.041237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.041237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.240364 (E_RNA) where: Base-Base interactions energy: -315.045 where: short stacking energy: -139.116 Base-Backbone interact. energy: -0.031 local terms energy: -144.163707 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -36.965 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: 154 Temperature: 0.950000 Total energy: -445.845660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.845660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.055470 (E_RNA) where: Base-Base interactions energy: -310.684 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.752 local terms energy: -134.620093 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -445.645319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.645319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.681762 (E_RNA) where: Base-Base interactions energy: -304.939 where: short stacking energy: -142.201 Base-Backbone interact. energy: -1.136 local terms energy: -139.606960 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -36.899 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -426.141863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.141863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.283199 (E_RNA) where: Base-Base interactions energy: -294.044 where: short stacking energy: -123.947 Base-Backbone interact. energy: -0.076 local terms energy: -132.163791 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -402.289720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.289720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.423754 (E_RNA) where: Base-Base interactions energy: -284.197 where: short stacking energy: -118.664 Base-Backbone interact. energy: -0.082 local terms energy: -118.145302 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -408.534840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.534840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.666332 (E_RNA) where: Base-Base interactions energy: -278.573 where: short stacking energy: -112.772 Base-Backbone interact. energy: 0.676 local terms energy: -130.769215 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -398.143883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.143883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.211754 (E_RNA) where: Base-Base interactions energy: -279.581 where: short stacking energy: -110.233 Base-Backbone interact. energy: 1.223 local terms energy: -119.853976 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -365.584457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.584457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.740336 (E_RNA) where: Base-Base interactions energy: -247.116 where: short stacking energy: -115.284 Base-Backbone interact. energy: -0.235 local terms energy: -118.388980 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -31.902 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: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -363.633515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.633515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.792356 (E_RNA) where: Base-Base interactions energy: -251.862 where: short stacking energy: -106.759 Base-Backbone interact. energy: -0.486 local terms energy: -111.445190 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -23.242 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: 154 Temperature: 1.350000 Total energy: -282.784699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.784699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.316002 (E_RNA) where: Base-Base interactions energy: -192.352 where: short stacking energy: -95.077 Base-Backbone interact. energy: -0.053 local terms energy: -90.910976 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -464.306496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.306496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.478509 (E_RNA) where: Base-Base interactions energy: -315.929 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.148 local terms energy: -148.402029 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -428.951426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.951426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.978543 (E_RNA) where: Base-Base interactions energy: -289.344 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.464 local terms energy: -139.170040 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -435.690710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.690710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.854633 (E_RNA) where: Base-Base interactions energy: -291.947 where: short stacking energy: -129.504 Base-Backbone interact. energy: -1.171 local terms energy: -142.736547 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -430.225990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.225990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.287440 (E_RNA) where: Base-Base interactions energy: -294.470 where: short stacking energy: -128.156 Base-Backbone interact. energy: 2.252 local terms energy: -138.069238 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -40.311 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: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -419.716171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.716171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.793057 (E_RNA) where: Base-Base interactions energy: -289.465 where: short stacking energy: -123.365 Base-Backbone interact. energy: -0.502 local terms energy: -129.825299 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -412.644109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.644109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.659306 (E_RNA) where: Base-Base interactions energy: -283.208 where: short stacking energy: -128.638 Base-Backbone interact. energy: -0.203 local terms energy: -129.247827 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -384.208518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.208518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.538274 (E_RNA) where: Base-Base interactions energy: -261.041 where: short stacking energy: -108.612 Base-Backbone interact. energy: -1.377 local terms energy: -122.120568 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -374.905484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.905484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.947288 (E_RNA) where: Base-Base interactions energy: -269.965 where: short stacking energy: -118.249 Base-Backbone interact. energy: -0.198 local terms energy: -104.784174 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -348.989135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.989135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.130674 (E_RNA) where: Base-Base interactions energy: -233.399 where: short stacking energy: -97.008 Base-Backbone interact. energy: -0.391 local terms energy: -115.340051 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -285.203209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.203209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.221040 (E_RNA) where: Base-Base interactions energy: -188.483 where: short stacking energy: -77.237 Base-Backbone interact. energy: -0.368 local terms energy: -96.370459 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -460.198276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.198276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.490769 (E_RNA) where: Base-Base interactions energy: -314.081 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.320 local terms energy: -146.089890 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -440.322719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.322719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.393307 (E_RNA) where: Base-Base interactions energy: -293.502 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.255 local terms energy: -146.636901 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -42.871 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -441.752331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.752331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.891742 (E_RNA) where: Base-Base interactions energy: -302.572 where: short stacking energy: -139.438 Base-Backbone interact. energy: -2.029 local terms energy: -137.290702 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -432.430050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.430050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.436004 (E_RNA) where: Base-Base interactions energy: -297.209 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.496 local terms energy: -134.730608 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -38.531 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: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -430.858362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.858362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.994524 (E_RNA) where: Base-Base interactions energy: -293.830 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.004 local terms energy: -137.159895 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -41.620 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -417.939138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.939138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.999179 (E_RNA) where: Base-Base interactions energy: -279.932 where: short stacking energy: -125.162 Base-Backbone interact. energy: -0.050 local terms energy: -138.017220 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -375.749748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.749748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.750971 (E_RNA) where: Base-Base interactions energy: -269.442 where: short stacking energy: -108.167 Base-Backbone interact. energy: 0.351 local terms energy: -106.660021 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -28.340 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -380.792156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.792156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.958918 (E_RNA) where: Base-Base interactions energy: -262.092 where: short stacking energy: -109.667 Base-Backbone interact. energy: -0.520 local terms energy: -118.347165 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -29.103 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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -295.480777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.480777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.521364 (E_RNA) where: Base-Base interactions energy: -189.710 where: short stacking energy: -80.574 Base-Backbone interact. energy: -0.520 local terms energy: -105.291782 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -17.955 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -327.485817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.485817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.969129 (E_RNA) where: Base-Base interactions energy: -218.237 where: short stacking energy: -91.546 Base-Backbone interact. energy: -1.035 local terms energy: -108.696579 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -465.089346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.089346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.136721 (E_RNA) where: Base-Base interactions energy: -323.094 where: short stacking energy: -148.752 Base-Backbone interact. energy: -1.000 local terms energy: -141.041853 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -449.176235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.176235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.298251 (E_RNA) where: Base-Base interactions energy: -303.298 where: short stacking energy: -132.830 Base-Backbone interact. energy: -0.581 local terms energy: -145.419777 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -443.030643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.030643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.210464 (E_RNA) where: Base-Base interactions energy: -299.767 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.749 local terms energy: -142.694630 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -39.018 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: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -408.981046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.981046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.098857 (E_RNA) where: Base-Base interactions energy: -286.690 where: short stacking energy: -122.728 Base-Backbone interact. energy: -0.785 local terms energy: -121.624248 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -420.752412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.752412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.784634 (E_RNA) where: Base-Base interactions energy: -295.620 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.267 local terms energy: -124.898153 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -403.030153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.030153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.039153 (E_RNA) where: Base-Base interactions energy: -273.760 where: short stacking energy: -119.800 Base-Backbone interact. energy: -0.120 local terms energy: -129.158520 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -33.616 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: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -393.240248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.240248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.369007 (E_RNA) where: Base-Base interactions energy: -269.923 where: short stacking energy: -106.747 Base-Backbone interact. energy: -0.009 local terms energy: -123.437157 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -384.566511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.566511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.081161 (E_RNA) where: Base-Base interactions energy: -262.053 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.767 local terms energy: -122.260588 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -301.195397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.195397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.358049 (E_RNA) where: Base-Base interactions energy: -195.004 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.667 local terms energy: -105.687634 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -21.395 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -275.491635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.491635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.496937 (E_RNA) where: Base-Base interactions energy: -187.334 where: short stacking energy: -76.625 Base-Backbone interact. energy: 1.494 local terms energy: -89.657400 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -15.839 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -458.823377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.823377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.823377 (E_RNA) where: Base-Base interactions energy: -306.210 where: short stacking energy: -140.334 Base-Backbone interact. energy: 0.286 local terms energy: -152.899141 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -448.268080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.268080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.358949 (E_RNA) where: Base-Base interactions energy: -299.554 where: short stacking energy: -139.706 Base-Backbone interact. energy: -0.014 local terms energy: -148.791404 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -44.078 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: 158 Temperature: 1.000000 Total energy: -450.889492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.889492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.014615 (E_RNA) where: Base-Base interactions energy: -305.410 where: short stacking energy: -130.272 Base-Backbone interact. energy: 0.267 local terms energy: -145.871296 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -42.280 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -432.605415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.605415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.688513 (E_RNA) where: Base-Base interactions energy: -301.790 where: short stacking energy: -134.180 Base-Backbone interact. energy: -0.213 local terms energy: -130.685517 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -427.195914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.195914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.471247 (E_RNA) where: Base-Base interactions energy: -291.365 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.874 local terms energy: -135.232528 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -411.120769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.120769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.394478 (E_RNA) where: Base-Base interactions energy: -281.426 where: short stacking energy: -129.136 Base-Backbone interact. energy: 0.680 local terms energy: -130.648436 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -402.424072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.424072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.823751 (E_RNA) where: Base-Base interactions energy: -288.210 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.052 local terms energy: -115.561230 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -378.102130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.102130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.145432 (E_RNA) where: Base-Base interactions energy: -265.161 where: short stacking energy: -104.472 Base-Backbone interact. energy: -0.377 local terms energy: -112.607025 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -23.891 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -302.566970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.566970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.570119 (E_RNA) where: Base-Base interactions energy: -195.111 where: short stacking energy: -85.758 Base-Backbone interact. energy: -0.418 local terms energy: -107.041596 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -20.063 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: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -294.847169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.847169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.947210 (E_RNA) where: Base-Base interactions energy: -199.577 where: short stacking energy: -93.589 Base-Backbone interact. energy: 5.513 local terms energy: -100.882324 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -459.496942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.496942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.580113 (E_RNA) where: Base-Base interactions energy: -317.812 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.098 local terms energy: -141.670526 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -38.849 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: 159 Temperature: 0.950000 Total energy: -446.139499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.139499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.273321 (E_RNA) where: Base-Base interactions energy: -314.099 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.802 local terms energy: -131.372899 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -38.506 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -435.249735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.249735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.490882 (E_RNA) where: Base-Base interactions energy: -290.300 where: short stacking energy: -129.662 Base-Backbone interact. energy: -0.170 local terms energy: -145.021423 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -39.630 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -441.216351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.216351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.235003 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.136 local terms energy: -135.908024 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -405.798509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.798509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.823902 (E_RNA) where: Base-Base interactions energy: -270.821 where: short stacking energy: -118.040 Base-Backbone interact. energy: -0.414 local terms energy: -134.588692 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -396.521070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.521070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.601776 (E_RNA) where: Base-Base interactions energy: -286.754 where: short stacking energy: -115.041 Base-Backbone interact. energy: 0.053 local terms energy: -109.899892 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -399.406076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.406076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.407840 (E_RNA) where: Base-Base interactions energy: -289.103 where: short stacking energy: -119.222 Base-Backbone interact. energy: -0.363 local terms energy: -116.941758 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -381.605635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.605635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.639100 (E_RNA) where: Base-Base interactions energy: -269.706 where: short stacking energy: -107.859 Base-Backbone interact. energy: -0.939 local terms energy: -110.994131 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -302.354980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.354980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.434709 (E_RNA) where: Base-Base interactions energy: -212.832 where: short stacking energy: -82.110 Base-Backbone interact. energy: 0.380 local terms energy: -89.982916 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -314.591300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.591300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.938878 (E_RNA) where: Base-Base interactions energy: -216.427 where: short stacking energy: -78.421 Base-Backbone interact. energy: -0.123 local terms energy: -98.388866 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -456.647178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.647178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.696124 (E_RNA) where: Base-Base interactions energy: -309.940 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.236 local terms energy: -146.520302 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -39.953 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -444.995973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.995973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.092964 (E_RNA) where: Base-Base interactions energy: -304.857 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.005 local terms energy: -140.230982 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -39.514 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -432.001260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.001260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.116358 (E_RNA) where: Base-Base interactions energy: -296.344 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.255 local terms energy: -135.517044 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -41.542 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: 160 Temperature: 1.050000 Total energy: -424.186440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.186440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.237140 (E_RNA) where: Base-Base interactions energy: -294.529 where: short stacking energy: -113.886 Base-Backbone interact. energy: -0.047 local terms energy: -129.660927 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -30.192 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -411.694613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.694613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.784309 (E_RNA) where: Base-Base interactions energy: -289.272 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.003 local terms energy: -122.509227 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -39.066 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -414.696312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.696312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.730378 (E_RNA) where: Base-Base interactions energy: -295.584 where: short stacking energy: -136.611 Base-Backbone interact. energy: -0.753 local terms energy: -118.392849 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -38.911 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: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -381.987807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.987807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.035235 (E_RNA) where: Base-Base interactions energy: -265.786 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.840 local terms energy: -115.408685 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -396.640100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.640100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.839932 (E_RNA) where: Base-Base interactions energy: -272.694 where: short stacking energy: -124.781 Base-Backbone interact. energy: -0.516 local terms energy: -123.629698 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -306.352231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.352231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.651752 (E_RNA) where: Base-Base interactions energy: -204.320 where: short stacking energy: -95.079 Base-Backbone interact. energy: 0.960 local terms energy: -103.291765 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -17.659 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: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -307.594813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.594813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.608711 (E_RNA) where: Base-Base interactions energy: -186.785 where: short stacking energy: -80.600 Base-Backbone interact. energy: 0.778 local terms energy: -121.602284 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -23.047 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -463.844568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.844568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.918207 (E_RNA) where: Base-Base interactions energy: -321.490 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.092 local terms energy: -142.336247 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -457.365784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.365784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.365784 (E_RNA) where: Base-Base interactions energy: -302.983 where: short stacking energy: -132.004 Base-Backbone interact. energy: -0.417 local terms energy: -153.965838 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -43.542 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: 161 Temperature: 1.000000 Total energy: -433.474659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.474659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.528254 (E_RNA) where: Base-Base interactions energy: -294.405 where: short stacking energy: -135.447 Base-Backbone interact. energy: -0.342 local terms energy: -138.781824 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -424.513403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.513403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.710256 (E_RNA) where: Base-Base interactions energy: -298.164 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.694 local terms energy: -125.852288 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -420.728673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.728673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.857908 (E_RNA) where: Base-Base interactions energy: -288.807 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.373 local terms energy: -131.677479 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -395.813753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.813753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.860678 (E_RNA) where: Base-Base interactions energy: -270.594 where: short stacking energy: -107.562 Base-Backbone interact. energy: -1.633 local terms energy: -123.633236 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -32.339 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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -400.988322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.988322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.400305 (E_RNA) where: Base-Base interactions energy: -279.001 where: short stacking energy: -126.258 Base-Backbone interact. energy: -0.300 local terms energy: -122.099908 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -356.871227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.871227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.951314 (E_RNA) where: Base-Base interactions energy: -250.664 where: short stacking energy: -104.155 Base-Backbone interact. energy: -0.801 local terms energy: -105.487027 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -25.950 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: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -314.040051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.040051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.602520 (E_RNA) where: Base-Base interactions energy: -202.222 where: short stacking energy: -77.855 Base-Backbone interact. energy: -0.190 local terms energy: -112.191079 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -295.753495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.753495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.841920 (E_RNA) where: Base-Base interactions energy: -207.237 where: short stacking energy: -108.597 Base-Backbone interact. energy: -0.211 local terms energy: -88.393614 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -459.011070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.011070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.099649 (E_RNA) where: Base-Base interactions energy: -313.130 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.766 local terms energy: -145.203575 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -452.639776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.639776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.733591 (E_RNA) where: Base-Base interactions energy: -301.671 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.019 local terms energy: -151.043415 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -44.060 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -431.742143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.742143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.790608 (E_RNA) where: Base-Base interactions energy: -295.295 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.210 local terms energy: -136.286172 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -35.391 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -423.267994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.267994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.388548 (E_RNA) where: Base-Base interactions energy: -285.655 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.789 local terms energy: -136.944688 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -430.317813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.317813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.368812 (E_RNA) where: Base-Base interactions energy: -297.490 where: short stacking energy: -122.361 Base-Backbone interact. energy: -0.082 local terms energy: -132.797131 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -36.131 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: 162 Temperature: 1.150000 Total energy: -416.126669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.126669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.282569 (E_RNA) where: Base-Base interactions energy: -288.577 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.042 local terms energy: -127.663090 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -31.473 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -386.208792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.208792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.599489 (E_RNA) where: Base-Base interactions energy: -259.334 where: short stacking energy: -104.580 Base-Backbone interact. energy: 0.470 local terms energy: -127.736132 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -393.598508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.598508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.733957 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -112.257 Base-Backbone interact. energy: -0.410 local terms energy: -128.864541 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -32.418 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -318.349268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.349268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.381333 (E_RNA) where: Base-Base interactions energy: -223.631 where: short stacking energy: -95.224 Base-Backbone interact. energy: -1.376 local terms energy: -93.374836 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -14.833 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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -327.056880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.056880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.183616 (E_RNA) where: Base-Base interactions energy: -218.699 where: short stacking energy: -104.776 Base-Backbone interact. energy: -1.154 local terms energy: -107.330468 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -456.077453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.077453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.111709 (E_RNA) where: Base-Base interactions energy: -313.665 where: short stacking energy: -140.834 Base-Backbone interact. energy: -0.002 local terms energy: -142.445322 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -444.714556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.714556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.905981 (E_RNA) where: Base-Base interactions energy: -312.092 where: short stacking energy: -141.914 Base-Backbone interact. energy: -0.072 local terms energy: -132.741183 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -42.425 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -439.132209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.132209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.136096 (E_RNA) where: Base-Base interactions energy: -308.632 where: short stacking energy: -139.604 Base-Backbone interact. energy: 0.166 local terms energy: -130.669283 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -429.628630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.628630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.777128 (E_RNA) where: Base-Base interactions energy: -291.389 where: short stacking energy: -116.328 Base-Backbone interact. energy: -1.673 local terms energy: -136.715138 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -419.891557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.891557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.052571 (E_RNA) where: Base-Base interactions energy: -288.243 where: short stacking energy: -136.248 Base-Backbone interact. energy: -0.085 local terms energy: -131.724928 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -408.961694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.961694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.234520 (E_RNA) where: Base-Base interactions energy: -286.389 where: short stacking energy: -117.889 Base-Backbone interact. energy: -0.101 local terms energy: -122.744163 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -406.936630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.936630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.209128 (E_RNA) where: Base-Base interactions energy: -280.508 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.103 local terms energy: -126.598825 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -37.242 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -379.831115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.831115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.859256 (E_RNA) where: Base-Base interactions energy: -264.829 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.235 local terms energy: -114.795752 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -311.148393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.148393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.220020 (E_RNA) where: Base-Base interactions energy: -196.242 where: short stacking energy: -93.887 Base-Backbone interact. energy: -0.243 local terms energy: -114.734848 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -307.147373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.147373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.443383 (E_RNA) where: Base-Base interactions energy: -207.825 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.347 local terms energy: -99.271042 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -451.219482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.219482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.528884 (E_RNA) where: Base-Base interactions energy: -308.073 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.632 local terms energy: -142.823286 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -454.578655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.578655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.796657 (E_RNA) where: Base-Base interactions energy: -309.957 where: short stacking energy: -131.220 Base-Backbone interact. energy: -0.008 local terms energy: -144.831893 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -37.016 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -447.556557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.556557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.653000 (E_RNA) where: Base-Base interactions energy: -306.497 where: short stacking energy: -129.293 Base-Backbone interact. energy: -0.264 local terms energy: -140.892144 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -35.509 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -430.366915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.366915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.408181 (E_RNA) where: Base-Base interactions energy: -296.935 where: short stacking energy: -127.143 Base-Backbone interact. energy: -1.226 local terms energy: -132.247280 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -426.853851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.853851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.362518 (E_RNA) where: Base-Base interactions energy: -287.147 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.853 local terms energy: -139.361953 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -423.717377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.717377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.231362 (E_RNA) where: Base-Base interactions energy: -292.937 where: short stacking energy: -126.528 Base-Backbone interact. energy: -0.054 local terms energy: -131.241055 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -380.272329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.272329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.563617 (E_RNA) where: Base-Base interactions energy: -255.895 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.046 local terms energy: -124.622437 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -403.719071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.719071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.873828 (E_RNA) where: Base-Base interactions energy: -281.312 where: short stacking energy: -125.948 Base-Backbone interact. energy: -0.132 local terms energy: -122.429505 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -37.350 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: 164 Temperature: 1.300000 Total energy: -287.635407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.635407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.996430 (E_RNA) where: Base-Base interactions energy: -192.369 where: short stacking energy: -87.029 Base-Backbone interact. energy: -0.907 local terms energy: -94.720421 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -18.138 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -302.036896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.036896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.038447 (E_RNA) where: Base-Base interactions energy: -198.057 where: short stacking energy: -84.750 Base-Backbone interact. energy: -0.319 local terms energy: -104.662477 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -24.096 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: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -460.048640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.048640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.301379 (E_RNA) where: Base-Base interactions energy: -318.748 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.021 local terms energy: -141.532743 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -39.367 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -434.466686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.466686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.533186 (E_RNA) where: Base-Base interactions energy: -303.651 where: short stacking energy: -128.611 Base-Backbone interact. energy: -0.285 local terms energy: -130.597219 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -34.585 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: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -440.084481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.084481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.320812 (E_RNA) where: Base-Base interactions energy: -310.113 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.281 local terms energy: -129.926607 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -37.035 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: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -427.631123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.631123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.717382 (E_RNA) where: Base-Base interactions energy: -292.161 where: short stacking energy: -115.147 Base-Backbone interact. energy: 0.561 local terms energy: -136.117337 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -36.377 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -425.842012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.842012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.086378 (E_RNA) where: Base-Base interactions energy: -288.750 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.308 local terms energy: -137.027743 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -408.349455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.349455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.500914 (E_RNA) where: Base-Base interactions energy: -279.060 where: short stacking energy: -125.014 Base-Backbone interact. energy: 1.902 local terms energy: -131.342318 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -36.007 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: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -379.747310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.747310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.098398 (E_RNA) where: Base-Base interactions energy: -263.575 where: short stacking energy: -102.598 Base-Backbone interact. energy: 0.055 local terms energy: -116.578555 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -24.155 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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -391.073415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.073415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.284865 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.882 local terms energy: -117.968108 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -308.547985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.547985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.749225 (E_RNA) where: Base-Base interactions energy: -197.321 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.323 local terms energy: -111.105935 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -314.272625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.272625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.801677 (E_RNA) where: Base-Base interactions energy: -214.584 where: short stacking energy: -94.818 Base-Backbone interact. energy: -0.078 local terms energy: -100.139348 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -451.773012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.773012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.854630 (E_RNA) where: Base-Base interactions energy: -299.499 where: short stacking energy: -137.310 Base-Backbone interact. energy: -0.003 local terms energy: -152.352620 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -459.036957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.036957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.109432 (E_RNA) where: Base-Base interactions energy: -310.339 where: short stacking energy: -136.378 Base-Backbone interact. energy: -0.149 local terms energy: -148.621098 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -448.119523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.119523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.301754 (E_RNA) where: Base-Base interactions energy: -303.903 where: short stacking energy: -142.867 Base-Backbone interact. energy: 0.813 local terms energy: -145.211289 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -432.042078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.042078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.823920 (E_RNA) where: Base-Base interactions energy: -295.104 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.491 local terms energy: -137.229266 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -39.456 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: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -421.312909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.312909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.613140 (E_RNA) where: Base-Base interactions energy: -285.519 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.077 local terms energy: -136.016595 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -36.617 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -399.863603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.863603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.930629 (E_RNA) where: Base-Base interactions energy: -267.610 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.443 local terms energy: -131.878530 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -385.527401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.527401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.700728 (E_RNA) where: Base-Base interactions energy: -270.129 where: short stacking energy: -107.288 Base-Backbone interact. energy: -0.862 local terms energy: -114.709574 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -350.576884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.576884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.710218 (E_RNA) where: Base-Base interactions energy: -237.904 where: short stacking energy: -107.921 Base-Backbone interact. energy: 1.405 local terms energy: -114.211600 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -26.358 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: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -317.509382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.509382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.520346 (E_RNA) where: Base-Base interactions energy: -206.357 where: short stacking energy: -97.607 Base-Backbone interact. energy: -0.249 local terms energy: -110.913752 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -24.447 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: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -297.343975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.343975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.415174 (E_RNA) where: Base-Base interactions energy: -195.564 where: short stacking energy: -95.410 Base-Backbone interact. energy: -0.069 local terms energy: -101.782033 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -446.067900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.067900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.112298 (E_RNA) where: Base-Base interactions energy: -296.651 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.575 local terms energy: -148.886021 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -35.461 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: 167 Temperature: 0.950000 Total energy: -463.505026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.505026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.514476 (E_RNA) where: Base-Base interactions energy: -316.760 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.690 local terms energy: -146.064334 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -43.137 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: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -447.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.900603 (E_RNA) where: Base-Base interactions energy: -301.062 where: short stacking energy: -133.165 Base-Backbone interact. energy: -0.221 local terms energy: -146.617734 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -40.465 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: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -432.041831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.041831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.200323 (E_RNA) where: Base-Base interactions energy: -294.288 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.747 local terms energy: -137.165373 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -432.313587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.313587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.531586 (E_RNA) where: Base-Base interactions energy: -298.196 where: short stacking energy: -132.055 Base-Backbone interact. energy: -0.080 local terms energy: -134.255528 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -38.990 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: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -412.036521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.036521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.387327 (E_RNA) where: Base-Base interactions energy: -274.588 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.506 local terms energy: -137.292990 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -363.724248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.724248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.981037 (E_RNA) where: Base-Base interactions energy: -257.766 where: short stacking energy: -95.119 Base-Backbone interact. energy: 1.368 local terms energy: -107.583195 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -20.559 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -359.873085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.873085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.101271 (E_RNA) where: Base-Base interactions energy: -252.164 where: short stacking energy: -106.646 Base-Backbone interact. energy: -1.430 local terms energy: -106.507410 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -347.981550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.981550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.327853 (E_RNA) where: Base-Base interactions energy: -250.644 where: short stacking energy: -106.215 Base-Backbone interact. energy: -0.320 local terms energy: -97.363306 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -22.530 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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -269.267383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.267383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.613190 (E_RNA) where: Base-Base interactions energy: -181.232 where: short stacking energy: -82.573 Base-Backbone interact. energy: 1.658 local terms energy: -90.039801 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -454.080476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.080476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.159839 (E_RNA) where: Base-Base interactions energy: -320.037 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.929 local terms energy: -133.193839 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -449.319063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.319063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.502443 (E_RNA) where: Base-Base interactions energy: -303.245 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.149 local terms energy: -146.108560 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -441.102655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.102655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.250753 (E_RNA) where: Base-Base interactions energy: -313.168 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.660 local terms energy: -127.422979 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -434.412851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.412851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.523556 (E_RNA) where: Base-Base interactions energy: -301.095 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.129 local terms energy: -133.300068 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -43.481 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: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -420.188808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.188808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.500569 (E_RNA) where: Base-Base interactions energy: -292.987 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.248 local terms energy: -127.265749 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -35.201 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: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -411.801554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.801554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.092463 (E_RNA) where: Base-Base interactions energy: -283.765 where: short stacking energy: -111.839 Base-Backbone interact. energy: -0.063 local terms energy: -128.264678 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -388.256817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.256817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.277934 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.813 local terms energy: -125.118535 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -385.823376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.823376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.837610 (E_RNA) where: Base-Base interactions energy: -261.524 where: short stacking energy: -115.383 Base-Backbone interact. energy: -0.730 local terms energy: -123.584375 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -32.017 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -380.941061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.941061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.048095 (E_RNA) where: Base-Base interactions energy: -265.728 where: short stacking energy: -111.019 Base-Backbone interact. energy: -0.257 local terms energy: -115.062996 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -306.704628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.704628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.061891 (E_RNA) where: Base-Base interactions energy: -200.485 where: short stacking energy: -102.570 Base-Backbone interact. energy: -1.037 local terms energy: -105.540245 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -26.634 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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -459.986436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.986436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.992308 (E_RNA) where: Base-Base interactions energy: -310.769 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.251 local terms energy: -148.972368 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -462.752079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.752079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.791941 (E_RNA) where: Base-Base interactions energy: -328.638 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.147 local terms energy: -134.006116 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -37.654 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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -440.873738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.873738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.970019 (E_RNA) where: Base-Base interactions energy: -303.554 where: short stacking energy: -136.337 Base-Backbone interact. energy: -1.271 local terms energy: -136.145058 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -40.608 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -423.388124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.388124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.879705 (E_RNA) where: Base-Base interactions energy: -290.423 where: short stacking energy: -130.765 Base-Backbone interact. energy: 1.784 local terms energy: -135.240871 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -425.495008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.495008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.546916 (E_RNA) where: Base-Base interactions energy: -288.331 where: short stacking energy: -124.687 Base-Backbone interact. energy: -0.101 local terms energy: -137.115085 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -41.046 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: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -394.634798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.634798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.821308 (E_RNA) where: Base-Base interactions energy: -271.832 where: short stacking energy: -117.048 Base-Backbone interact. energy: -0.177 local terms energy: -122.812035 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -33.915 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: 169 Temperature: 1.200000 Total energy: -409.406960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.406960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.643510 (E_RNA) where: Base-Base interactions energy: -285.307 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.156 local terms energy: -124.180230 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -33.983 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: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -387.340978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.340978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.490475 (E_RNA) where: Base-Base interactions energy: -263.310 where: short stacking energy: -103.762 Base-Backbone interact. energy: -0.069 local terms energy: -124.111120 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -373.481413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.481413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.915819 (E_RNA) where: Base-Base interactions energy: -243.685 where: short stacking energy: -101.375 Base-Backbone interact. energy: -0.147 local terms energy: -130.083318 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -29.533 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -302.202565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.202565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.214660 (E_RNA) where: Base-Base interactions energy: -202.756 where: short stacking energy: -86.087 Base-Backbone interact. energy: -0.055 local terms energy: -99.403360 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -23.600 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -457.338962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.338962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.690677 (E_RNA) where: Base-Base interactions energy: -308.031 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.284 local terms energy: -149.376023 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -447.843821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.843821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.046719 (E_RNA) where: Base-Base interactions energy: -309.774 where: short stacking energy: -123.912 Base-Backbone interact. energy: -0.634 local terms energy: -137.637886 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -445.419204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.419204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.921170 (E_RNA) where: Base-Base interactions energy: -297.612 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.124 local terms energy: -148.184658 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -41.795 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -427.217125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.217125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.441103 (E_RNA) where: Base-Base interactions energy: -290.107 where: short stacking energy: -126.177 Base-Backbone interact. energy: -0.932 local terms energy: -136.401981 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -428.170925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.170925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.276683 (E_RNA) where: Base-Base interactions energy: -287.543 where: short stacking energy: -134.801 Base-Backbone interact. energy: -0.849 local terms energy: -139.884097 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -379.148887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.148887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.291056 (E_RNA) where: Base-Base interactions energy: -265.880 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.060 local terms energy: -113.350544 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -414.586377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.586377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.968041 (E_RNA) where: Base-Base interactions energy: -290.455 where: short stacking energy: -126.612 Base-Backbone interact. energy: -0.745 local terms energy: -123.767972 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -376.016900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.016900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.180559 (E_RNA) where: Base-Base interactions energy: -259.996 where: short stacking energy: -102.870 Base-Backbone interact. energy: 0.030 local terms energy: -116.215325 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -354.165342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.165342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.604203 (E_RNA) where: Base-Base interactions energy: -245.691 where: short stacking energy: -116.748 Base-Backbone interact. energy: 0.023 local terms energy: -108.936340 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -290.525473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.525473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.342127 (E_RNA) where: Base-Base interactions energy: -205.997 where: short stacking energy: -82.602 Base-Backbone interact. energy: -0.102 local terms energy: -85.243440 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -461.299100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.299100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.373244 (E_RNA) where: Base-Base interactions energy: -317.958 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.768 local terms energy: -142.647755 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -439.398007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.398007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.712787 (E_RNA) where: Base-Base interactions energy: -297.230 where: short stacking energy: -128.091 Base-Backbone interact. energy: -0.182 local terms energy: -142.300738 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -36.125 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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -445.884890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.884890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.916505 (E_RNA) where: Base-Base interactions energy: -306.553 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.190 local terms energy: -139.172828 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -441.009848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.009848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.436871 (E_RNA) where: Base-Base interactions energy: -299.873 where: short stacking energy: -123.078 Base-Backbone interact. energy: 0.645 local terms energy: -142.208504 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -33.451 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: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -428.552730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.552730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.612455 (E_RNA) where: Base-Base interactions energy: -294.208 where: short stacking energy: -127.158 Base-Backbone interact. energy: -1.136 local terms energy: -133.268505 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -411.259454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.259454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.498936 (E_RNA) where: Base-Base interactions energy: -287.698 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.316 local terms energy: -123.485008 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -34.519 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -352.103530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.103530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.483596 (E_RNA) where: Base-Base interactions energy: -238.479 where: short stacking energy: -108.854 Base-Backbone interact. energy: -0.353 local terms energy: -113.652042 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -31.700 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: 171 Temperature: 1.250000 Total energy: -375.343224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.343224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.362280 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -106.802 Base-Backbone interact. energy: -0.918 local terms energy: -114.274884 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -370.505150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.505150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.584921 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -99.661 Base-Backbone interact. energy: -0.944 local terms energy: -124.846483 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -299.143549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.143549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.272139 (E_RNA) where: Base-Base interactions energy: -195.441 where: short stacking energy: -92.396 Base-Backbone interact. energy: 0.108 local terms energy: -103.939573 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -19.084 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: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -451.576931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.576931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.664377 (E_RNA) where: Base-Base interactions energy: -310.941 where: short stacking energy: -130.818 Base-Backbone interact. energy: 0.324 local terms energy: -141.046830 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -38.329 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -459.239249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.239249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.303510 (E_RNA) where: Base-Base interactions energy: -306.626 where: short stacking energy: -136.730 Base-Backbone interact. energy: -0.761 local terms energy: -151.916557 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -458.115400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.115400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.239734 (E_RNA) where: Base-Base interactions energy: -311.098 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.072 local terms energy: -147.069683 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -427.380893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.380893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.511565 (E_RNA) where: Base-Base interactions energy: -284.455 where: short stacking energy: -128.698 Base-Backbone interact. energy: -1.023 local terms energy: -142.033814 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -39.826 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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -405.132192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.132192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.539444 (E_RNA) where: Base-Base interactions energy: -277.021 where: short stacking energy: -119.994 Base-Backbone interact. energy: -0.154 local terms energy: -128.364775 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -32.394 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: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -413.580061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.580061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.777195 (E_RNA) where: Base-Base interactions energy: -272.077 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.001 local terms energy: -141.698463 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -380.184266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.184266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.371554 (E_RNA) where: Base-Base interactions energy: -267.771 where: short stacking energy: -105.015 Base-Backbone interact. energy: -0.289 local terms energy: -112.311400 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -405.039712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.039712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.366644 (E_RNA) where: Base-Base interactions energy: -285.160 where: short stacking energy: -118.945 Base-Backbone interact. energy: -0.185 local terms energy: -120.021270 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -32.153 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: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -365.213261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.213261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.268966 (E_RNA) where: Base-Base interactions energy: -241.722 where: short stacking energy: -106.159 Base-Backbone interact. energy: -0.071 local terms energy: -123.476769 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -30.865 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -277.439223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.439223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.620451 (E_RNA) where: Base-Base interactions energy: -177.694 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.601 local terms energy: -99.326024 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -20.900 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: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -463.182983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.182983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.182983 (E_RNA) where: Base-Base interactions energy: -317.005 where: short stacking energy: -139.941 Base-Backbone interact. energy: -1.526 local terms energy: -144.651778 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -42.290 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: 173 Temperature: 0.950000 Total energy: -448.021104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.021104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.115901 (E_RNA) where: Base-Base interactions energy: -310.802 where: short stacking energy: -136.843 Base-Backbone interact. energy: -0.002 local terms energy: -137.312228 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -451.099638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.099638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.106288 (E_RNA) where: Base-Base interactions energy: -315.192 where: short stacking energy: -128.715 Base-Backbone interact. energy: -0.043 local terms energy: -135.871742 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -429.986099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.986099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.222901 (E_RNA) where: Base-Base interactions energy: -276.623 where: short stacking energy: -122.899 Base-Backbone interact. energy: -0.382 local terms energy: -153.217474 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -425.999681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.999681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.461064 (E_RNA) where: Base-Base interactions energy: -294.226 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.419 local terms energy: -131.816031 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -416.907082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.907082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.267902 (E_RNA) where: Base-Base interactions energy: -287.803 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.513 local terms energy: -128.952092 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -402.515398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.515398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.707561 (E_RNA) where: Base-Base interactions energy: -282.954 where: short stacking energy: -117.877 Base-Backbone interact. energy: -0.937 local terms energy: -118.816870 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -387.015070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.015070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.082361 (E_RNA) where: Base-Base interactions energy: -276.282 where: short stacking energy: -117.862 Base-Backbone interact. energy: -0.199 local terms energy: -110.601425 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -341.362169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.362169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.561056 (E_RNA) where: Base-Base interactions energy: -241.189 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.153 local terms energy: -100.218433 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -279.096769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.096769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.168801 (E_RNA) where: Base-Base interactions energy: -178.310 where: short stacking energy: -65.811 Base-Backbone interact. energy: -0.374 local terms energy: -100.485068 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -19.172 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: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -456.663812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.663812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.080620 (E_RNA) where: Base-Base interactions energy: -316.189 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.003 local terms energy: -140.888570 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -44.573 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: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -453.591338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.591338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.781997 (E_RNA) where: Base-Base interactions energy: -302.425 where: short stacking energy: -139.854 Base-Backbone interact. energy: -1.193 local terms energy: -150.163978 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -44.202 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -450.458133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.458133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.596191 (E_RNA) where: Base-Base interactions energy: -303.699 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.289 local terms energy: -146.608204 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -445.757131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.757131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.776772 (E_RNA) where: Base-Base interactions energy: -308.292 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.062 local terms energy: -137.423452 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -38.746 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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -409.665342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.665342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.907028 (E_RNA) where: Base-Base interactions energy: -293.643 where: short stacking energy: -119.693 Base-Backbone interact. energy: -0.041 local terms energy: -116.222758 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -34.891 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -400.863925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.863925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.053521 (E_RNA) where: Base-Base interactions energy: -279.422 where: short stacking energy: -126.356 Base-Backbone interact. energy: -0.513 local terms energy: -121.119194 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -37.343 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: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -419.126009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.126009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.268627 (E_RNA) where: Base-Base interactions energy: -286.134 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.396 local terms energy: -132.737913 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -390.235422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.235422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.601217 (E_RNA) where: Base-Base interactions energy: -265.533 where: short stacking energy: -106.860 Base-Backbone interact. energy: -0.969 local terms energy: -124.099588 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -26.214 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: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -345.688996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.688996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.891733 (E_RNA) where: Base-Base interactions energy: -229.801 where: short stacking energy: -103.422 Base-Backbone interact. energy: -0.429 local terms energy: -115.661121 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -26.037 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: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -299.122733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.122733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.370569 (E_RNA) where: Base-Base interactions energy: -193.223 where: short stacking energy: -90.363 Base-Backbone interact. energy: -1.138 local terms energy: -105.008874 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -451.379152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.379152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.519226 (E_RNA) where: Base-Base interactions energy: -295.743 where: short stacking energy: -133.341 Base-Backbone interact. energy: -0.004 local terms energy: -155.771809 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -439.060517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.060517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.186709 (E_RNA) where: Base-Base interactions energy: -300.116 where: short stacking energy: -136.142 Base-Backbone interact. energy: -0.404 local terms energy: -138.665832 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -441.645931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.645931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.893837 (E_RNA) where: Base-Base interactions energy: -306.294 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.208 local terms energy: -135.391966 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -428.989590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.989590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.064464 (E_RNA) where: Base-Base interactions energy: -294.759 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.119 local terms energy: -134.186432 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -39.424 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: 175 Temperature: 1.100000 Total energy: -424.716120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.716120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.263705 (E_RNA) where: Base-Base interactions energy: -295.030 where: short stacking energy: -123.281 Base-Backbone interact. energy: -0.269 local terms energy: -129.965002 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -37.251 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -410.230259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.230259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.498956 (E_RNA) where: Base-Base interactions energy: -295.396 where: short stacking energy: -122.486 Base-Backbone interact. energy: 1.184 local terms energy: -116.286711 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -406.591724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.591724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.827620 (E_RNA) where: Base-Base interactions energy: -290.266 where: short stacking energy: -126.472 Base-Backbone interact. energy: -0.013 local terms energy: -116.548316 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -376.887370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.887370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.952079 (E_RNA) where: Base-Base interactions energy: -260.832 where: short stacking energy: -105.422 Base-Backbone interact. energy: -0.104 local terms energy: -116.016342 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -313.945561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.945561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.976091 (E_RNA) where: Base-Base interactions energy: -210.889 where: short stacking energy: -85.600 Base-Backbone interact. energy: 1.388 local terms energy: -104.474120 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -18.444 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: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -284.128584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.128584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.463066 (E_RNA) where: Base-Base interactions energy: -188.666 where: short stacking energy: -83.426 Base-Backbone interact. energy: -0.286 local terms energy: -95.511546 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -24.160 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: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -452.327815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.327815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.334601 (E_RNA) where: Base-Base interactions energy: -315.010 where: short stacking energy: -150.505 Base-Backbone interact. energy: 0.224 local terms energy: -137.548061 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -454.007504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.007504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.080466 (E_RNA) where: Base-Base interactions energy: -308.006 where: short stacking energy: -130.810 Base-Backbone interact. energy: 0.584 local terms energy: -146.657678 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -40.429 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -440.962154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.962154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.028977 (E_RNA) where: Base-Base interactions energy: -305.370 where: short stacking energy: -128.228 Base-Backbone interact. energy: 0.353 local terms energy: -136.012238 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -35.120 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: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -428.584345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.584345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.810467 (E_RNA) where: Base-Base interactions energy: -296.002 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.298 local terms energy: -132.510176 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -424.025974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.025974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.381298 (E_RNA) where: Base-Base interactions energy: -297.671 where: short stacking energy: -126.891 Base-Backbone interact. energy: 1.458 local terms energy: -128.167917 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -35.253 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: 176 Temperature: 1.150000 Total energy: -409.523080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.523080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.551008 (E_RNA) where: Base-Base interactions energy: -280.500 where: short stacking energy: -121.322 Base-Backbone interact. energy: -0.625 local terms energy: -128.426135 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -38.183 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: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -397.419929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.419929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.878006 (E_RNA) where: Base-Base interactions energy: -276.180 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.518 local terms energy: -121.179379 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -31.940 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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -402.806723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.806723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.296426 (E_RNA) where: Base-Base interactions energy: -292.724 where: short stacking energy: -110.302 Base-Backbone interact. energy: -0.343 local terms energy: -110.230282 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -303.673290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.673290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.854706 (E_RNA) where: Base-Base interactions energy: -212.089 where: short stacking energy: -89.835 Base-Backbone interact. energy: 0.985 local terms energy: -92.750456 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -17.365 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -305.085727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.085727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.826264 (E_RNA) where: Base-Base interactions energy: -201.891 where: short stacking energy: -91.576 Base-Backbone interact. energy: -0.235 local terms energy: -103.700330 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -451.070243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.070243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.310760 (E_RNA) where: Base-Base interactions energy: -312.159 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.316 local terms energy: -138.835703 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -455.245470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.245470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.296962 (E_RNA) where: Base-Base interactions energy: -308.068 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.040 local terms energy: -147.188384 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -39.687 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: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -442.360868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.360868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.459428 (E_RNA) where: Base-Base interactions energy: -305.742 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.072 local terms energy: -136.645253 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -435.863300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.863300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.077518 (E_RNA) where: Base-Base interactions energy: -298.841 where: short stacking energy: -132.690 Base-Backbone interact. energy: -0.679 local terms energy: -136.557288 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -420.847033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.847033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.953728 (E_RNA) where: Base-Base interactions energy: -293.210 where: short stacking energy: -116.067 Base-Backbone interact. energy: -0.046 local terms energy: -127.697797 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -34.820 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -417.537238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.537238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.719683 (E_RNA) where: Base-Base interactions energy: -281.098 where: short stacking energy: -127.451 Base-Backbone interact. energy: 0.039 local terms energy: -136.660476 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -38.147 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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -403.943016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.943016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.311317 (E_RNA) where: Base-Base interactions energy: -272.523 where: short stacking energy: -120.982 Base-Backbone interact. energy: -0.349 local terms energy: -131.439311 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -32.931 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -329.711857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.711857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.934571 (E_RNA) where: Base-Base interactions energy: -217.071 where: short stacking energy: -100.630 Base-Backbone interact. energy: 0.315 local terms energy: -113.178495 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -344.750855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.750855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.856669 (E_RNA) where: Base-Base interactions energy: -227.990 where: short stacking energy: -104.411 Base-Backbone interact. energy: -0.818 local terms energy: -116.048200 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -291.595384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.595384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.793960 (E_RNA) where: Base-Base interactions energy: -194.904 where: short stacking energy: -84.202 Base-Backbone interact. energy: -0.298 local terms energy: -96.591713 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -451.088147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.088147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.143878 (E_RNA) where: Base-Base interactions energy: -307.803 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.410 local terms energy: -142.931251 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -37.194 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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -443.390550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.390550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.483145 (E_RNA) where: Base-Base interactions energy: -295.455 where: short stacking energy: -137.605 Base-Backbone interact. energy: -0.815 local terms energy: -147.213435 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -446.983395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.983395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.185792 (E_RNA) where: Base-Base interactions energy: -305.281 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.035 local terms energy: -141.869788 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -41.194 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: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -432.463454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.463454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.693696 (E_RNA) where: Base-Base interactions energy: -302.910 where: short stacking energy: -132.243 Base-Backbone interact. energy: -0.338 local terms energy: -129.445664 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -34.577 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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -424.862430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.862430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.119506 (E_RNA) where: Base-Base interactions energy: -281.848 where: short stacking energy: -132.967 Base-Backbone interact. energy: -0.949 local terms energy: -142.322614 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -413.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.974500 (E_RNA) where: Base-Base interactions energy: -285.910 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.265 local terms energy: -127.799631 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -37.857 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -405.032739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.032739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.052952 (E_RNA) where: Base-Base interactions energy: -270.969 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.011 local terms energy: -134.072311 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -316.105869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.105869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.227761 (E_RNA) where: Base-Base interactions energy: -205.202 where: short stacking energy: -101.282 Base-Backbone interact. energy: 0.328 local terms energy: -111.353258 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -25.210 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -343.494656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.494656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.508968 (E_RNA) where: Base-Base interactions energy: -236.744 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.121 local terms energy: -106.643539 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -23.637 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: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -318.243984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.243984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.328725 (E_RNA) where: Base-Base interactions energy: -212.674 where: short stacking energy: -92.241 Base-Backbone interact. energy: 0.212 local terms energy: -105.866034 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -22.564 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: 179 Temperature: 0.900000 Total energy: -447.902160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.902160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.054078 (E_RNA) where: Base-Base interactions energy: -304.658 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.148 local terms energy: -143.247222 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -37.788 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -450.205337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.205337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.505458 (E_RNA) where: Base-Base interactions energy: -308.644 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.281 local terms energy: -141.580514 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -35.140 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -443.140097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.140097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.392650 (E_RNA) where: Base-Base interactions energy: -305.686 where: short stacking energy: -131.733 Base-Backbone interact. energy: -0.013 local terms energy: -137.693594 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -432.665184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.665184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.715034 (E_RNA) where: Base-Base interactions energy: -291.000 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.019 local terms energy: -141.695851 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -39.653 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -430.218927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.218927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.481064 (E_RNA) where: Base-Base interactions energy: -288.752 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.942 local terms energy: -140.786171 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -41.182 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -406.774177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.774177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.912924 (E_RNA) where: Base-Base interactions energy: -277.383 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.033 local terms energy: -129.496689 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -34.128 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -400.944088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.944088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.004310 (E_RNA) where: Base-Base interactions energy: -290.684 where: short stacking energy: -124.144 Base-Backbone interact. energy: -0.052 local terms energy: -110.268223 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -38.101 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -406.666379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.666379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.886582 (E_RNA) where: Base-Base interactions energy: -283.665 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.027 local terms energy: -123.194341 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -307.644436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.644436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.702923 (E_RNA) where: Base-Base interactions energy: -197.765 where: short stacking energy: -91.793 Base-Backbone interact. energy: 0.329 local terms energy: -110.266705 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -21.592 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -274.732948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.732948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.172487 (E_RNA) where: Base-Base interactions energy: -182.319 where: short stacking energy: -70.608 Base-Backbone interact. energy: 0.557 local terms energy: -93.410811 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -13.355 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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -445.927457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.927457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.025121 (E_RNA) where: Base-Base interactions energy: -301.120 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.481 local terms energy: -144.424470 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -446.001017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.001017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.097889 (E_RNA) where: Base-Base interactions energy: -299.874 where: short stacking energy: -136.814 Base-Backbone interact. energy: -0.007 local terms energy: -146.216813 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -42.642 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: 180 Temperature: 1.000000 Total energy: -442.925677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.925677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.018977 (E_RNA) where: Base-Base interactions energy: -308.714 where: short stacking energy: -139.464 Base-Backbone interact. energy: 0.408 local terms energy: -134.712985 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -454.941142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.941142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.973918 (E_RNA) where: Base-Base interactions energy: -310.144 where: short stacking energy: -145.162 Base-Backbone interact. energy: -0.369 local terms energy: -144.460959 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -417.051471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.051471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.562876 (E_RNA) where: Base-Base interactions energy: -282.992 where: short stacking energy: -124.152 Base-Backbone interact. energy: -0.459 local terms energy: -134.111877 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.959 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -410.845892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.845892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.916226 (E_RNA) where: Base-Base interactions energy: -281.265 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.069 local terms energy: -129.581337 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -375.346492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.346492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.654548 (E_RNA) where: Base-Base interactions energy: -242.731 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.318 local terms energy: -132.605321 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -26.959 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: 180 Temperature: 1.250000 Total energy: -382.246737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.246737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.592322 (E_RNA) where: Base-Base interactions energy: -264.492 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.084 local terms energy: -118.015448 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -316.927295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.927295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.219791 (E_RNA) where: Base-Base interactions energy: -209.391 where: short stacking energy: -97.530 Base-Backbone interact. energy: -0.115 local terms energy: -107.713055 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -326.464974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.464974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.003366 (E_RNA) where: Base-Base interactions energy: -210.213 where: short stacking energy: -90.928 Base-Backbone interact. energy: -0.769 local terms energy: -116.020971 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -449.444523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.444523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.596745 (E_RNA) where: Base-Base interactions energy: -316.834 where: short stacking energy: -131.500 Base-Backbone interact. energy: -0.220 local terms energy: -132.542919 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -34.241 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: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -456.638465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.638465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.767430 (E_RNA) where: Base-Base interactions energy: -310.781 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.209 local terms energy: -145.777200 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -445.485271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.485271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.803026 (E_RNA) where: Base-Base interactions energy: -304.595 where: short stacking energy: -142.398 Base-Backbone interact. energy: 0.151 local terms energy: -141.358700 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -40.174 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -429.039301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.039301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.072418 (E_RNA) where: Base-Base interactions energy: -301.853 where: short stacking energy: -139.146 Base-Backbone interact. energy: 0.486 local terms energy: -127.705682 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -417.421925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.421925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.766397 (E_RNA) where: Base-Base interactions energy: -294.023 where: short stacking energy: -124.218 Base-Backbone interact. energy: -0.395 local terms energy: -123.348466 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -415.712557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.712557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.009197 (E_RNA) where: Base-Base interactions energy: -279.935 where: short stacking energy: -122.072 Base-Backbone interact. energy: 0.217 local terms energy: -136.290978 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -376.611747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.611747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.737282 (E_RNA) where: Base-Base interactions energy: -254.898 where: short stacking energy: -103.186 Base-Backbone interact. energy: -0.040 local terms energy: -121.799743 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -309.931368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.931368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.228037 (E_RNA) where: Base-Base interactions energy: -215.477 where: short stacking energy: -95.973 Base-Backbone interact. energy: 2.629 local terms energy: -97.379747 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -21.465 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: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -343.657244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.657244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.748662 (E_RNA) where: Base-Base interactions energy: -237.294 where: short stacking energy: -103.411 Base-Backbone interact. energy: 1.697 local terms energy: -108.151598 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -29.668 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: 181 Temperature: 1.350000 Total energy: -291.998162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.998162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.321443 (E_RNA) where: Base-Base interactions energy: -188.092 where: short stacking energy: -82.055 Base-Backbone interact. energy: -1.111 local terms energy: -103.118968 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -19.906 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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -459.744552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.744552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.851516 (E_RNA) where: Base-Base interactions energy: -323.987 where: short stacking energy: -128.845 Base-Backbone interact. energy: -0.270 local terms energy: -135.595245 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -34.885 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: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -447.922179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.922179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.051099 (E_RNA) where: Base-Base interactions energy: -297.395 where: short stacking energy: -138.088 Base-Backbone interact. energy: -0.147 local terms energy: -150.509694 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -446.859704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.859704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.309866 (E_RNA) where: Base-Base interactions energy: -307.336 where: short stacking energy: -138.801 Base-Backbone interact. energy: -0.312 local terms energy: -139.661447 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -439.349534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.349534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.441029 (E_RNA) where: Base-Base interactions energy: -301.602 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.611 local terms energy: -137.228069 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -424.504379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.504379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.800678 (E_RNA) where: Base-Base interactions energy: -290.406 where: short stacking energy: -117.368 Base-Backbone interact. energy: -0.059 local terms energy: -134.335269 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -412.242773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.242773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.259235 (E_RNA) where: Base-Base interactions energy: -289.269 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.137 local terms energy: -122.853279 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -36.761 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: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -391.856230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.856230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.219847 (E_RNA) where: Base-Base interactions energy: -269.481 where: short stacking energy: -103.202 Base-Backbone interact. energy: -0.047 local terms energy: -122.692235 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -26.348 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -368.141289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.141289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.343444 (E_RNA) where: Base-Base interactions energy: -260.937 where: short stacking energy: -98.975 Base-Backbone interact. energy: -1.189 local terms energy: -106.216969 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -24.019 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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -301.562374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.562374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.665487 (E_RNA) where: Base-Base interactions energy: -183.005 where: short stacking energy: -85.417 Base-Backbone interact. energy: 0.855 local terms energy: -119.516015 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -23.703 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: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -344.696993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.696993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.794727 (E_RNA) where: Base-Base interactions energy: -237.136 where: short stacking energy: -101.388 Base-Backbone interact. energy: -0.163 local terms energy: -107.495309 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -22.597 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: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -455.096635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.096635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.164185 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -133.271 Base-Backbone interact. energy: -0.226 local terms energy: -132.589089 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -33.997 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -446.908369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.908369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.230103 (E_RNA) where: Base-Base interactions energy: -303.335 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.201 local terms energy: -143.694518 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -441.031490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.031490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.101509 (E_RNA) where: Base-Base interactions energy: -293.401 where: short stacking energy: -137.909 Base-Backbone interact. energy: -0.737 local terms energy: -146.962811 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -39.242 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: 183 Temperature: 1.050000 Total energy: -445.357418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.357418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.458642 (E_RNA) where: Base-Base interactions energy: -303.091 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.517 local terms energy: -141.850212 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -42.811 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: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -413.192218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.192218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.467845 (E_RNA) where: Base-Base interactions energy: -287.717 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.631 local terms energy: -125.119075 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -36.702 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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -391.301760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.301760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.583855 (E_RNA) where: Base-Base interactions energy: -259.482 where: short stacking energy: -108.923 Base-Backbone interact. energy: 0.059 local terms energy: -132.160873 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -33.760 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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -406.566323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.566323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.857762 (E_RNA) where: Base-Base interactions energy: -272.810 where: short stacking energy: -125.299 Base-Backbone interact. energy: 0.622 local terms energy: -134.669985 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -371.815934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.815934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.468401 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -104.093 Base-Backbone interact. energy: 0.442 local terms energy: -107.773395 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -315.489404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.489404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.493935 (E_RNA) where: Base-Base interactions energy: -215.643 where: short stacking energy: -108.594 Base-Backbone interact. energy: 3.220 local terms energy: -103.071618 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -30.778 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: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -359.781020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.781020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.304837 (E_RNA) where: Base-Base interactions energy: -237.631 where: short stacking energy: -116.738 Base-Backbone interact. energy: -0.259 local terms energy: -122.415020 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -34.893 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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -455.341904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.341904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.659010 (E_RNA) where: Base-Base interactions energy: -313.217 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.180 local terms energy: -142.261883 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -456.746758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.746758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.803844 (E_RNA) where: Base-Base interactions energy: -305.674 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.958 local terms energy: -150.170865 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -424.674867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.674867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.172936 (E_RNA) where: Base-Base interactions energy: -287.072 where: short stacking energy: -139.064 Base-Backbone interact. energy: -0.044 local terms energy: -138.057114 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -41.128 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -432.244995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.244995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.247969 (E_RNA) where: Base-Base interactions energy: -299.223 where: short stacking energy: -135.747 Base-Backbone interact. energy: -0.718 local terms energy: -132.307186 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -34.982 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: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -413.594092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.594092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.017388 (E_RNA) where: Base-Base interactions energy: -288.449 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.418 local terms energy: -125.149822 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -407.003673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.003673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.075255 (E_RNA) where: Base-Base interactions energy: -277.103 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.302 local terms energy: -129.669667 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -405.187970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.187970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.290969 (E_RNA) where: Base-Base interactions energy: -281.538 where: short stacking energy: -129.658 Base-Backbone interact. energy: -0.464 local terms energy: -123.288779 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -36.343 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: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -394.303229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.303229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.379366 (E_RNA) where: Base-Base interactions energy: -280.420 where: short stacking energy: -108.736 Base-Backbone interact. energy: -1.092 local terms energy: -112.867739 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -359.242819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.242819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.351725 (E_RNA) where: Base-Base interactions energy: -258.885 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.101 local terms energy: -100.365214 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -287.285667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.285667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.525198 (E_RNA) where: Base-Base interactions energy: -178.625 where: short stacking energy: -75.994 Base-Backbone interact. energy: -0.207 local terms energy: -108.692651 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -19.048 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: 185 Temperature: 0.900000 Total energy: -465.964433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.964433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.037521 (E_RNA) where: Base-Base interactions energy: -327.543 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.196 local terms energy: -138.299026 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -454.895404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.895404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.999950 (E_RNA) where: Base-Base interactions energy: -313.913 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.101 local terms energy: -140.985501 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -439.305153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.305153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.439495 (E_RNA) where: Base-Base interactions energy: -304.787 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.793 local terms energy: -133.859470 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -419.220914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.220914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.362526 (E_RNA) where: Base-Base interactions energy: -289.783 where: short stacking energy: -137.633 Base-Backbone interact. energy: -2.345 local terms energy: -127.233934 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -38.685 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -417.767017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.767017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.768112 (E_RNA) where: Base-Base interactions energy: -285.808 where: short stacking energy: -122.748 Base-Backbone interact. energy: 0.146 local terms energy: -132.105668 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -34.495 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -427.615922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.615922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.116374 (E_RNA) where: Base-Base interactions energy: -295.513 where: short stacking energy: -130.659 Base-Backbone interact. energy: -0.848 local terms energy: -131.754874 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -401.716257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.716257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.353508 (E_RNA) where: Base-Base interactions energy: -282.589 where: short stacking energy: -125.409 Base-Backbone interact. energy: -0.798 local terms energy: -118.966218 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -33.469 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -393.428443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.428443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.497013 (E_RNA) where: Base-Base interactions energy: -276.551 where: short stacking energy: -123.970 Base-Backbone interact. energy: -0.809 local terms energy: -116.136717 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -32.392 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: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -361.501709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.501709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.549833 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -118.037 Base-Backbone interact. energy: -1.116 local terms energy: -113.389395 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -288.485384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.485384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.562805 (E_RNA) where: Base-Base interactions energy: -180.673 where: short stacking energy: -80.026 Base-Backbone interact. energy: -0.077 local terms energy: -107.813444 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -23.108 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: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -453.055544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.055544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.214244 (E_RNA) where: Base-Base interactions energy: -315.648 where: short stacking energy: -137.743 Base-Backbone interact. energy: -0.216 local terms energy: -137.350254 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -38.681 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: 186 Temperature: 0.950000 Total energy: -447.790558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.790558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.831965 (E_RNA) where: Base-Base interactions energy: -309.104 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.307 local terms energy: -138.420955 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -452.835309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.835309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.960257 (E_RNA) where: Base-Base interactions energy: -315.406 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.675 local terms energy: -136.879303 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -35.428 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -429.186739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.186739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.384254 (E_RNA) where: Base-Base interactions energy: -293.414 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.399 local terms energy: -135.571036 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -35.777 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -425.263407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.263407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.688908 (E_RNA) where: Base-Base interactions energy: -291.899 where: short stacking energy: -120.667 Base-Backbone interact. energy: 0.787 local terms energy: -134.577551 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -420.291496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.291496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.546342 (E_RNA) where: Base-Base interactions energy: -302.136 where: short stacking energy: -145.278 Base-Backbone interact. energy: -0.066 local terms energy: -118.343491 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -385.162547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.162547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.968504 (E_RNA) where: Base-Base interactions energy: -257.832 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.174 local terms energy: -127.962035 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -32.665 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: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -386.905408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.905408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.168968 (E_RNA) where: Base-Base interactions energy: -268.116 where: short stacking energy: -128.584 Base-Backbone interact. energy: -0.093 local terms energy: -118.960317 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -306.980524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.980524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.603871 (E_RNA) where: Base-Base interactions energy: -193.022 where: short stacking energy: -85.130 Base-Backbone interact. energy: -0.110 local terms energy: -114.471815 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -344.444662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.444662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.789749 (E_RNA) where: Base-Base interactions energy: -237.194 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.624 local terms energy: -106.972049 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -34.664 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: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -464.543153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.543153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.688178 (E_RNA) where: Base-Base interactions energy: -316.572 where: short stacking energy: -153.871 Base-Backbone interact. energy: -1.721 local terms energy: -146.395184 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -456.453893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.453893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.715631 (E_RNA) where: Base-Base interactions energy: -311.547 where: short stacking energy: -132.441 Base-Backbone interact. energy: -0.267 local terms energy: -144.901867 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -449.548605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.548605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.568128 (E_RNA) where: Base-Base interactions energy: -322.497 where: short stacking energy: -128.142 Base-Backbone interact. energy: 0.306 local terms energy: -127.377008 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -422.511290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.511290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.536582 (E_RNA) where: Base-Base interactions energy: -285.753 where: short stacking energy: -122.797 Base-Backbone interact. energy: -0.794 local terms energy: -135.989627 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -40.512 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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -413.132314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.132314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.160100 (E_RNA) where: Base-Base interactions energy: -283.253 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.398 local terms energy: -129.509820 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -404.741185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.741185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.854137 (E_RNA) where: Base-Base interactions energy: -280.634 where: short stacking energy: -118.707 Base-Backbone interact. energy: -0.285 local terms energy: -123.935295 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -31.709 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: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -402.285467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.285467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.337762 (E_RNA) where: Base-Base interactions energy: -275.991 where: short stacking energy: -121.810 Base-Backbone interact. energy: 1.131 local terms energy: -127.477994 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -34.405 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -395.991965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.991965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.154260 (E_RNA) where: Base-Base interactions energy: -277.414 where: short stacking energy: -120.631 Base-Backbone interact. energy: 0.528 local terms energy: -119.269141 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -32.694 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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -330.558159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.558159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.869432 (E_RNA) where: Base-Base interactions energy: -209.991 where: short stacking energy: -81.117 Base-Backbone interact. energy: -1.220 local terms energy: -119.658209 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -20.400 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: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -358.944812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.944812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.107032 (E_RNA) where: Base-Base interactions energy: -246.609 where: short stacking energy: -109.572 Base-Backbone interact. energy: -1.692 local terms energy: -110.806693 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -449.672552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.672552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.775393 (E_RNA) where: Base-Base interactions energy: -309.058 where: short stacking energy: -135.725 Base-Backbone interact. energy: -0.183 local terms energy: -140.534166 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -456.219778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.219778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.220988 (E_RNA) where: Base-Base interactions energy: -314.093 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.297 local terms energy: -141.830404 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -445.299064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.299064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.750229 (E_RNA) where: Base-Base interactions energy: -302.169 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.003 local terms energy: -143.578384 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -420.002752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.002752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.135548 (E_RNA) where: Base-Base interactions energy: -282.021 where: short stacking energy: -127.100 Base-Backbone interact. energy: 0.330 local terms energy: -138.443821 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -414.146343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.146343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.188527 (E_RNA) where: Base-Base interactions energy: -277.854 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.033 local terms energy: -136.301361 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -397.801653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.801653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.054340 (E_RNA) where: Base-Base interactions energy: -274.905 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.441 local terms energy: -122.708614 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -396.223017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.223017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.455032 (E_RNA) where: Base-Base interactions energy: -275.952 where: short stacking energy: -121.473 Base-Backbone interact. energy: 0.256 local terms energy: -120.759296 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -34.441 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -368.306939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.306939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.096333 (E_RNA) where: Base-Base interactions energy: -259.455 where: short stacking energy: -114.795 Base-Backbone interact. energy: 0.886 local terms energy: -110.527726 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -31.247 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -388.171862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.171862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.321803 (E_RNA) where: Base-Base interactions energy: -268.193 where: short stacking energy: -110.170 Base-Backbone interact. energy: -1.616 local terms energy: -118.512636 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -34.159 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: 188 Temperature: 1.350000 Total energy: -302.001086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.001086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.372866 (E_RNA) where: Base-Base interactions energy: -209.113 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.189 local terms energy: -93.070687 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -21.566 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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -461.324194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.324194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.539496 (E_RNA) where: Base-Base interactions energy: -310.384 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.313 local terms energy: -150.842581 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -45.390 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: 189 Temperature: 0.950000 Total energy: -447.725643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.725643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.980521 (E_RNA) where: Base-Base interactions energy: -314.349 where: short stacking energy: -140.205 Base-Backbone interact. energy: -0.361 local terms energy: -133.270454 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -37.364 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: 189 Temperature: 1.000000 Total energy: -447.030296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.030296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.259082 (E_RNA) where: Base-Base interactions energy: -308.960 where: short stacking energy: -138.101 Base-Backbone interact. energy: -0.248 local terms energy: -138.050441 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -439.366913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.366913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.477533 (E_RNA) where: Base-Base interactions energy: -299.516 where: short stacking energy: -141.297 Base-Backbone interact. energy: -1.630 local terms energy: -138.332273 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -417.840606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.840606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.879606 (E_RNA) where: Base-Base interactions energy: -284.075 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.637 local terms energy: -133.167565 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -423.735926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.735926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.830133 (E_RNA) where: Base-Base interactions energy: -296.549 where: short stacking energy: -105.773 Base-Backbone interact. energy: 0.097 local terms energy: -127.378202 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -394.458433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.458433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.521721 (E_RNA) where: Base-Base interactions energy: -276.162 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.206 local terms energy: -118.153830 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -387.235741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.235741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.662012 (E_RNA) where: Base-Base interactions energy: -265.964 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.061 local terms energy: -121.637489 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -375.839777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.839777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.873628 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.625 local terms energy: -121.038328 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -30.261 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -308.523200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.523200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.561765 (E_RNA) where: Base-Base interactions energy: -209.962 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.833 local terms energy: -97.766495 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -466.375467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.375467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.511237 (E_RNA) where: Base-Base interactions energy: -319.371 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.013 local terms energy: -147.126887 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -442.200605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.200605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.209068 (E_RNA) where: Base-Base interactions energy: -308.097 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.075 local terms energy: -134.036119 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -449.052985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.052985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.269870 (E_RNA) where: Base-Base interactions energy: -324.014 where: short stacking energy: -125.760 Base-Backbone interact. energy: 1.878 local terms energy: -127.133972 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -35.387 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: 190 Temperature: 1.050000 Total energy: -437.688381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.688381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.883740 (E_RNA) where: Base-Base interactions energy: -305.742 where: short stacking energy: -132.103 Base-Backbone interact. energy: -0.799 local terms energy: -131.342899 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -399.100812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.100812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.191686 (E_RNA) where: Base-Base interactions energy: -263.863 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.447 local terms energy: -134.881261 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -411.551213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.551213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.790663 (E_RNA) where: Base-Base interactions energy: -279.771 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.071 local terms energy: -132.949094 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -35.847 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -410.861717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.861717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.965080 (E_RNA) where: Base-Base interactions energy: -287.269 where: short stacking energy: -125.415 Base-Backbone interact. energy: 1.954 local terms energy: -125.649325 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -36.264 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: 190 Temperature: 1.250000 Total energy: -396.978888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.978888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.596084 (E_RNA) where: Base-Base interactions energy: -271.167 where: short stacking energy: -130.653 Base-Backbone interact. energy: -0.663 local terms energy: -125.765704 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -38.199 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: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -369.879219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.879219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.385352 (E_RNA) where: Base-Base interactions energy: -254.439 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.797 local terms energy: -115.148735 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -308.783299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.783299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.982683 (E_RNA) where: Base-Base interactions energy: -214.066 where: short stacking energy: -96.305 Base-Backbone interact. energy: 1.045 local terms energy: -95.960824 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -458.641442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.641442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.661825 (E_RNA) where: Base-Base interactions energy: -308.465 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.063 local terms energy: -150.133618 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -41.299 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -446.572190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.572190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.660201 (E_RNA) where: Base-Base interactions energy: -317.258 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.078 local terms energy: -129.324143 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -30.399 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -439.053640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.053640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.160792 (E_RNA) where: Base-Base interactions energy: -311.670 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.406 local terms energy: -127.084381 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -415.509099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.509099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.572918 (E_RNA) where: Base-Base interactions energy: -288.407 where: short stacking energy: -130.193 Base-Backbone interact. energy: -0.448 local terms energy: -126.718199 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -35.397 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -410.784888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.784888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.364942 (E_RNA) where: Base-Base interactions energy: -281.417 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.958 local terms energy: -128.989564 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -404.555875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.555875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.642603 (E_RNA) where: Base-Base interactions energy: -278.338 where: short stacking energy: -106.084 Base-Backbone interact. energy: -0.428 local terms energy: -125.876388 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -35.512 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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -388.722864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.722864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.998439 (E_RNA) where: Base-Base interactions energy: -266.591 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.347 local terms energy: -122.060825 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -380.911509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.911509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.644438 (E_RNA) where: Base-Base interactions energy: -250.690 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.914 local terms energy: -130.040526 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -35.963 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: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -374.907531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.907531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.197664 (E_RNA) where: Base-Base interactions energy: -269.392 where: short stacking energy: -108.221 Base-Backbone interact. energy: 1.734 local terms energy: -107.540380 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -301.357087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.357087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.547627 (E_RNA) where: Base-Base interactions energy: -195.214 where: short stacking energy: -88.122 Base-Backbone interact. energy: -0.762 local terms energy: -105.571787 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -459.929881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.929881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.972257 (E_RNA) where: Base-Base interactions energy: -313.033 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.306 local terms energy: -146.633248 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -439.137137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.137137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.456269 (E_RNA) where: Base-Base interactions energy: -304.388 where: short stacking energy: -131.569 Base-Backbone interact. energy: 0.261 local terms energy: -135.328840 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -443.464937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.464937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.611829 (E_RNA) where: Base-Base interactions energy: -309.006 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.340 local terms energy: -134.265329 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -44.101 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: 192 Temperature: 1.050000 Total energy: -430.035951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.035951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.197441 (E_RNA) where: Base-Base interactions energy: -299.525 where: short stacking energy: -127.515 Base-Backbone interact. energy: -0.292 local terms energy: -130.380271 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -32.402 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: 192 Temperature: 1.100000 Total energy: -415.603245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.603245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.662377 (E_RNA) where: Base-Base interactions energy: -285.407 where: short stacking energy: -124.956 Base-Backbone interact. energy: -1.109 local terms energy: -129.146816 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -40.389 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: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -400.165830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.165830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.411703 (E_RNA) where: Base-Base interactions energy: -286.500 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.130 local terms energy: -113.781041 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -403.169989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.169989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.295913 (E_RNA) where: Base-Base interactions energy: -271.175 where: short stacking energy: -125.491 Base-Backbone interact. energy: 0.178 local terms energy: -132.298821 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -386.907005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.907005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.986065 (E_RNA) where: Base-Base interactions energy: -263.572 where: short stacking energy: -115.094 Base-Backbone interact. energy: -0.100 local terms energy: -123.314092 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -370.046342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.046342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.226632 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -104.411 Base-Backbone interact. energy: -0.594 local terms energy: -101.797972 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -289.668119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.668119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.865032 (E_RNA) where: Base-Base interactions energy: -181.600 where: short stacking energy: -85.009 Base-Backbone interact. energy: -0.856 local terms energy: -107.409284 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -461.420704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.420704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.537701 (E_RNA) where: Base-Base interactions energy: -317.046 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.030 local terms energy: -144.460816 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -433.826427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.826427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.856890 (E_RNA) where: Base-Base interactions energy: -295.275 where: short stacking energy: -128.439 Base-Backbone interact. energy: -0.302 local terms energy: -138.279560 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -35.206 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: 193 Temperature: 1.000000 Total energy: -423.609701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.609701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.666454 (E_RNA) where: Base-Base interactions energy: -291.723 where: short stacking energy: -139.509 Base-Backbone interact. energy: 3.287 local terms energy: -135.230876 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -39.394 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: 193 Temperature: 1.050000 Total energy: -418.851028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.851028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.027812 (E_RNA) where: Base-Base interactions energy: -295.091 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.028 local terms energy: -123.908753 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -35.967 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: 193 Temperature: 1.100000 Total energy: -415.671165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.671165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.711535 (E_RNA) where: Base-Base interactions energy: -290.863 where: short stacking energy: -138.381 Base-Backbone interact. energy: -0.451 local terms energy: -124.397132 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -406.127335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.127335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.491929 (E_RNA) where: Base-Base interactions energy: -276.726 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.151 local terms energy: -129.615724 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -32.829 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -396.624678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.624678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.999067 (E_RNA) where: Base-Base interactions energy: -267.408 where: short stacking energy: -116.106 Base-Backbone interact. energy: -0.830 local terms energy: -128.761097 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -390.521558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.521558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.137156 (E_RNA) where: Base-Base interactions energy: -269.619 where: short stacking energy: -114.621 Base-Backbone interact. energy: -0.393 local terms energy: -121.124551 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -366.993282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.993282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.205658 (E_RNA) where: Base-Base interactions energy: -263.907 where: short stacking energy: -118.563 Base-Backbone interact. energy: 5.171 local terms energy: -108.469908 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -35.485 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -284.966461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.966461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.219224 (E_RNA) where: Base-Base interactions energy: -182.002 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.425 local terms energy: -102.792808 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -463.890451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.890451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.940948 (E_RNA) where: Base-Base interactions energy: -321.242 where: short stacking energy: -143.273 Base-Backbone interact. energy: -0.104 local terms energy: -142.594402 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -40.959 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: 194 Temperature: 0.950000 Total energy: -441.084925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.084925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.600925 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -137.667 Base-Backbone interact. energy: -0.011 local terms energy: -144.091863 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -428.956411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.956411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.124565 (E_RNA) where: Base-Base interactions energy: -283.110 where: short stacking energy: -123.878 Base-Backbone interact. energy: -0.301 local terms energy: -145.714345 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -38.302 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: 194 Temperature: 1.050000 Total energy: -424.782887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.782887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.808081 (E_RNA) where: Base-Base interactions energy: -291.802 where: short stacking energy: -133.051 Base-Backbone interact. energy: 1.007 local terms energy: -134.012760 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -37.010 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: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -407.026098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.026098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.248726 (E_RNA) where: Base-Base interactions energy: -290.800 where: short stacking energy: -117.496 Base-Backbone interact. energy: 1.255 local terms energy: -117.703991 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -406.400607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.400607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.465253 (E_RNA) where: Base-Base interactions energy: -283.986 where: short stacking energy: -113.554 Base-Backbone interact. energy: -2.492 local terms energy: -119.987254 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -412.544071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.544071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.636322 (E_RNA) where: Base-Base interactions energy: -286.576 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.116 local terms energy: -125.944188 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -40.559 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -383.944842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.944842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.094926 (E_RNA) where: Base-Base interactions energy: -264.044 where: short stacking energy: -105.303 Base-Backbone interact. energy: 0.348 local terms energy: -120.399800 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -33.127 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -332.315920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.315920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.593645 (E_RNA) where: Base-Base interactions energy: -222.137 where: short stacking energy: -102.200 Base-Backbone interact. energy: -1.131 local terms energy: -109.325805 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -298.641036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.641036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.969314 (E_RNA) where: Base-Base interactions energy: -193.135 where: short stacking energy: -94.832 Base-Backbone interact. energy: 0.567 local terms energy: -106.400534 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -22.639 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: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -449.275606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.275606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.320598 (E_RNA) where: Base-Base interactions energy: -317.824 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.371 local terms energy: -131.126024 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -34.324 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -445.582369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.582369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.801335 (E_RNA) where: Base-Base interactions energy: -311.031 where: short stacking energy: -126.273 Base-Backbone interact. energy: -1.037 local terms energy: -133.733334 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -38.556 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -435.775679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.775679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.884216 (E_RNA) where: Base-Base interactions energy: -297.459 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.199 local terms energy: -138.225574 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -40.461 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -422.647669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.647669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.663078 (E_RNA) where: Base-Base interactions energy: -291.963 where: short stacking energy: -131.450 Base-Backbone interact. energy: -0.001 local terms energy: -130.699071 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -40.436 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -413.508525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.508525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.525648 (E_RNA) where: Base-Base interactions energy: -279.279 where: short stacking energy: -121.403 Base-Backbone interact. energy: -0.128 local terms energy: -134.117925 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -36.659 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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -420.532609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.532609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.870422 (E_RNA) where: Base-Base interactions energy: -286.936 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.436 local terms energy: -133.498417 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -413.105184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.105184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.171992 (E_RNA) where: Base-Base interactions energy: -292.089 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.251 local terms energy: -120.831436 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -30.223 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -322.950844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.950844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.311829 (E_RNA) where: Base-Base interactions energy: -202.053 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.635 local terms energy: -120.623240 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -22.879 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: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -380.810381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.810381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.079558 (E_RNA) where: Base-Base interactions energy: -280.059 where: short stacking energy: -118.430 Base-Backbone interact. energy: -0.004 local terms energy: -101.016726 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -26.560 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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -310.121031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.121031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.228453 (E_RNA) where: Base-Base interactions energy: -213.282 where: short stacking energy: -99.395 Base-Backbone interact. energy: 0.693 local terms energy: -97.639731 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -24.334 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -468.098369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.098369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.293080 (E_RNA) where: Base-Base interactions energy: -313.386 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.087 local terms energy: -154.819269 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -41.942 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -445.995982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.995982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.212880 (E_RNA) where: Base-Base interactions energy: -311.875 where: short stacking energy: -137.861 Base-Backbone interact. energy: 0.041 local terms energy: -134.379071 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -36.255 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -446.923355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.923355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.191937 (E_RNA) where: Base-Base interactions energy: -304.821 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.649 local terms energy: -141.722023 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -431.100045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.100045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.531089 (E_RNA) where: Base-Base interactions energy: -302.543 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.299 local terms energy: -128.688578 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -41.897 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: 196 Temperature: 1.100000 Total energy: -435.800639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.800639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.832982 (E_RNA) where: Base-Base interactions energy: -295.626 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.016 local terms energy: -140.191320 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -410.935493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.935493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.361293 (E_RNA) where: Base-Base interactions energy: -284.474 where: short stacking energy: -129.674 Base-Backbone interact. energy: -0.014 local terms energy: -126.873289 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -400.238517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.238517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.257165 (E_RNA) where: Base-Base interactions energy: -286.852 where: short stacking energy: -125.172 Base-Backbone interact. energy: 2.420 local terms energy: -115.825056 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -34.374 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -355.769022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.769022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.962845 (E_RNA) where: Base-Base interactions energy: -247.426 where: short stacking energy: -95.859 Base-Backbone interact. energy: -0.381 local terms energy: -108.156099 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -24.031 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: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -382.742046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.742046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.182147 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -122.030 Base-Backbone interact. energy: -0.031 local terms energy: -129.368324 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -35.081 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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -293.025456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.025456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.208226 (E_RNA) where: Base-Base interactions energy: -191.189 where: short stacking energy: -77.262 Base-Backbone interact. energy: -0.192 local terms energy: -101.826585 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -11.703 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -461.329313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.329313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.458000 (E_RNA) where: Base-Base interactions energy: -313.042 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.635 local terms energy: -147.780725 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -445.027258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.027258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.079992 (E_RNA) where: Base-Base interactions energy: -308.424 where: short stacking energy: -128.148 Base-Backbone interact. energy: -1.189 local terms energy: -135.467024 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -436.994513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.994513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.470038 (E_RNA) where: Base-Base interactions energy: -293.632 where: short stacking energy: -127.452 Base-Backbone interact. energy: -0.365 local terms energy: -143.473151 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -430.135236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.135236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.280850 (E_RNA) where: Base-Base interactions energy: -290.117 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.062 local terms energy: -140.101813 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -424.849441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.849441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.058079 (E_RNA) where: Base-Base interactions energy: -293.890 where: short stacking energy: -138.466 Base-Backbone interact. energy: -0.100 local terms energy: -131.067909 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -382.484218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.484218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.839483 (E_RNA) where: Base-Base interactions energy: -261.082 where: short stacking energy: -108.365 Base-Backbone interact. energy: -0.634 local terms energy: -121.123587 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -392.164238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.164238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.779410 (E_RNA) where: Base-Base interactions energy: -265.227 where: short stacking energy: -120.816 Base-Backbone interact. energy: -0.417 local terms energy: -127.135580 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -34.159 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -380.012245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.012245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.090832 (E_RNA) where: Base-Base interactions energy: -265.414 where: short stacking energy: -102.788 Base-Backbone interact. energy: -0.678 local terms energy: -113.998900 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -347.627114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.627114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.947195 (E_RNA) where: Base-Base interactions energy: -228.694 where: short stacking energy: -102.288 Base-Backbone interact. energy: -0.309 local terms energy: -118.944939 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -284.232694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.232694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.217292 (E_RNA) where: Base-Base interactions energy: -180.318 where: short stacking energy: -77.193 Base-Backbone interact. energy: -0.211 local terms energy: -105.687956 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -457.546769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.571755 (E_RNA) where: Base-Base interactions energy: -307.972 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.270 local terms energy: -149.329610 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -462.122096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.122096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.347311 (E_RNA) where: Base-Base interactions energy: -312.652 where: short stacking energy: -143.060 Base-Backbone interact. energy: -0.639 local terms energy: -149.055602 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -40.883 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: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -438.888267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.888267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.088965 (E_RNA) where: Base-Base interactions energy: -302.798 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.396 local terms energy: -135.895292 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -38.604 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: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -423.906745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.906745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.048013 (E_RNA) where: Base-Base interactions energy: -293.383 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.868 local terms energy: -129.796498 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -387.359128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.359128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.541822 (E_RNA) where: Base-Base interactions energy: -261.969 where: short stacking energy: -122.741 Base-Backbone interact. energy: -0.756 local terms energy: -124.816620 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -29.816 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -412.401562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.401562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.483817 (E_RNA) where: Base-Base interactions energy: -290.082 where: short stacking energy: -133.270 Base-Backbone interact. energy: -1.844 local terms energy: -120.557347 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -410.561069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.561069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.723189 (E_RNA) where: Base-Base interactions energy: -297.150 where: short stacking energy: -116.752 Base-Backbone interact. energy: -0.093 local terms energy: -113.479636 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -30.406 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: 198 Temperature: 1.250000 Total energy: -376.075003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.075003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.432778 (E_RNA) where: Base-Base interactions energy: -257.333 where: short stacking energy: -103.821 Base-Backbone interact. energy: -0.015 local terms energy: -119.084752 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -335.685955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.685955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.976113 (E_RNA) where: Base-Base interactions energy: -231.164 where: short stacking energy: -104.441 Base-Backbone interact. energy: -0.115 local terms energy: -104.697273 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -302.083312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.083312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.083312 (E_RNA) where: Base-Base interactions energy: -204.841 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.360 local terms energy: -96.882761 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -19.678 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: 199 Temperature: 0.900000 Total energy: -469.571315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.571315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.873482 (E_RNA) where: Base-Base interactions energy: -316.716 where: short stacking energy: -145.454 Base-Backbone interact. energy: -1.508 local terms energy: -151.649807 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -45.697 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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -450.161263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.161263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.388535 (E_RNA) where: Base-Base interactions energy: -309.676 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.049 local terms energy: -140.663368 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -43.211 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: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -439.175535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.175535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.275817 (E_RNA) where: Base-Base interactions energy: -310.727 where: short stacking energy: -127.011 Base-Backbone interact. energy: -0.259 local terms energy: -128.290282 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -34.513 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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -413.877731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.877731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.945574 (E_RNA) where: Base-Base interactions energy: -286.226 where: short stacking energy: -110.639 Base-Backbone interact. energy: -1.015 local terms energy: -126.704624 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -426.144839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.144839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.336472 (E_RNA) where: Base-Base interactions energy: -302.965 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.063 local terms energy: -123.308309 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -34.267 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -416.939899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.939899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.964895 (E_RNA) where: Base-Base interactions energy: -287.372 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.165 local terms energy: -129.428241 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -400.792589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.792589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.003697 (E_RNA) where: Base-Base interactions energy: -271.492 where: short stacking energy: -123.131 Base-Backbone interact. energy: -0.165 local terms energy: -129.345874 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -37.584 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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -397.129826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.129826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.180857 (E_RNA) where: Base-Base interactions energy: -281.378 where: short stacking energy: -109.345 Base-Backbone interact. energy: 0.420 local terms energy: -116.223255 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -318.548468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.548468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.866762 (E_RNA) where: Base-Base interactions energy: -206.897 where: short stacking energy: -97.698 Base-Backbone interact. energy: -0.488 local terms energy: -111.481505 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -29.599 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: 199 Temperature: 1.350000 Total energy: -353.392566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.392566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.470545 (E_RNA) where: Base-Base interactions energy: -256.253 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.137 local terms energy: -97.080885 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -453.972440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.972440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.164157 (E_RNA) where: Base-Base interactions energy: -309.016 where: short stacking energy: -142.536 Base-Backbone interact. energy: 2.028 local terms energy: -147.175293 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -41.438 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -462.292363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.292363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.423009 (E_RNA) where: Base-Base interactions energy: -316.721 where: short stacking energy: -141.202 Base-Backbone interact. energy: -1.208 local terms energy: -144.494575 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -38.843 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: 200 Temperature: 1.000000 Total energy: -439.460934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.460934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.604973 (E_RNA) where: Base-Base interactions energy: -296.114 where: short stacking energy: -128.185 Base-Backbone interact. energy: -0.413 local terms energy: -143.077412 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -39.038 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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -427.685956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.685956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.739428 (E_RNA) where: Base-Base interactions energy: -292.673 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.022 local terms energy: -135.044540 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -415.596157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.596157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.838738 (E_RNA) where: Base-Base interactions energy: -293.117 where: short stacking energy: -124.070 Base-Backbone interact. energy: 0.372 local terms energy: -123.093734 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -31.752 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -406.239068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.239068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.491994 (E_RNA) where: Base-Base interactions energy: -282.547 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.692 local terms energy: -123.253066 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -399.258471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.258471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.486826 (E_RNA) where: Base-Base interactions energy: -273.575 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.572 local terms energy: -125.339333 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -402.698280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.698280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.833285 (E_RNA) where: Base-Base interactions energy: -278.486 where: short stacking energy: -111.450 Base-Backbone interact. energy: -1.736 local terms energy: -122.611746 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -38.402 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -293.365595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.365595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.652569 (E_RNA) where: Base-Base interactions energy: -200.909 where: short stacking energy: -89.951 Base-Backbone interact. energy: -0.283 local terms energy: -92.460165 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -18.662 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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -301.319716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.319716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.057982 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.645 local terms energy: -103.472000 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -21.084 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -449.955947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.955947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.042015 (E_RNA) where: Base-Base interactions energy: -312.124 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.006 local terms energy: -137.911645 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -452.210601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.210601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.339857 (E_RNA) where: Base-Base interactions energy: -308.761 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.218 local terms energy: -143.360899 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -451.543014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.543014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.671334 (E_RNA) where: Base-Base interactions energy: -313.044 where: short stacking energy: -139.566 Base-Backbone interact. energy: 1.597 local terms energy: -140.224380 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -40.280 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: 201 Temperature: 1.050000 Total energy: -427.002744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.002744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.203310 (E_RNA) where: Base-Base interactions energy: -301.658 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.043 local terms energy: -125.502282 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -36.409 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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -401.411695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.411695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.573699 (E_RNA) where: Base-Base interactions energy: -271.671 where: short stacking energy: -124.459 Base-Backbone interact. energy: -0.728 local terms energy: -129.174676 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -35.260 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -414.984809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.984809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.034927 (E_RNA) where: Base-Base interactions energy: -293.143 where: short stacking energy: -120.699 Base-Backbone interact. energy: 0.813 local terms energy: -122.705573 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -402.177300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.177300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.457225 (E_RNA) where: Base-Base interactions energy: -272.057 where: short stacking energy: -119.639 Base-Backbone interact. energy: -0.107 local terms energy: -130.292763 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -405.344722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.344722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.370866 (E_RNA) where: Base-Base interactions energy: -282.279 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.276 local terms energy: -122.815817 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -34.104 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: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -299.192719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.192719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.223327 (E_RNA) where: Base-Base interactions energy: -195.915 where: short stacking energy: -93.890 Base-Backbone interact. energy: -0.305 local terms energy: -103.003530 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -22.168 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: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -308.119789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.119789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.336140 (E_RNA) where: Base-Base interactions energy: -210.742 where: short stacking energy: -102.693 Base-Backbone interact. energy: 0.260 local terms energy: -97.853724 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -469.508213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.508213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.554259 (E_RNA) where: Base-Base interactions energy: -326.159 where: short stacking energy: -143.739 Base-Backbone interact. energy: -0.069 local terms energy: -143.326115 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -41.690 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -445.004915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.004915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.200152 (E_RNA) where: Base-Base interactions energy: -302.581 where: short stacking energy: -132.224 Base-Backbone interact. energy: -0.344 local terms energy: -142.275793 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -438.013339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.013339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.303753 (E_RNA) where: Base-Base interactions energy: -296.141 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.018 local terms energy: -142.145459 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -437.499162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.499162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.499162 (E_RNA) where: Base-Base interactions energy: -307.714 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.475 local terms energy: -129.310571 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -38.614 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -418.055968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.055968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.067954 (E_RNA) where: Base-Base interactions energy: -285.888 where: short stacking energy: -122.572 Base-Backbone interact. energy: -1.629 local terms energy: -130.550806 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.063 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -414.072623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.072623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.418050 (E_RNA) where: Base-Base interactions energy: -293.737 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.719 local terms energy: -119.962489 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -34.145 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -394.454321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.454321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.603115 (E_RNA) where: Base-Base interactions energy: -264.212 where: short stacking energy: -130.102 Base-Backbone interact. energy: -0.027 local terms energy: -130.363831 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -358.409080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.409080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.472492 (E_RNA) where: Base-Base interactions energy: -256.981 where: short stacking energy: -97.049 Base-Backbone interact. energy: -0.004 local terms energy: -101.487534 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -28.332 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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -313.701548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.701548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.924507 (E_RNA) where: Base-Base interactions energy: -207.971 where: short stacking energy: -87.114 Base-Backbone interact. energy: -0.143 local terms energy: -105.810481 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -315.339026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.339026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.345891 (E_RNA) where: Base-Base interactions energy: -201.317 where: short stacking energy: -96.577 Base-Backbone interact. energy: -0.377 local terms energy: -113.652116 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -21.123 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -461.760757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.760757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.808608 (E_RNA) where: Base-Base interactions energy: -319.514 where: short stacking energy: -138.091 Base-Backbone interact. energy: -0.004 local terms energy: -142.291007 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -40.451 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: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -445.195744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.195744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.376083 (E_RNA) where: Base-Base interactions energy: -302.239 where: short stacking energy: -123.056 Base-Backbone interact. energy: -0.142 local terms energy: -142.995576 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -433.963657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.963657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.126481 (E_RNA) where: Base-Base interactions energy: -302.917 where: short stacking energy: -132.148 Base-Backbone interact. energy: -0.246 local terms energy: -130.963054 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -36.769 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: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -433.946619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.946619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.155988 (E_RNA) where: Base-Base interactions energy: -305.209 where: short stacking energy: -136.303 Base-Backbone interact. energy: -0.182 local terms energy: -129.765279 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -37.112 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: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -422.833159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.833159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.121387 (E_RNA) where: Base-Base interactions energy: -297.069 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.307 local terms energy: -125.745217 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -41.657 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: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -400.040776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.040776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.116049 (E_RNA) where: Base-Base interactions energy: -279.776 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.512 local terms energy: -119.827453 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -386.544277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.544277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.678656 (E_RNA) where: Base-Base interactions energy: -259.755 where: short stacking energy: -126.461 Base-Backbone interact. energy: -0.488 local terms energy: -126.435324 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -357.069241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.069241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.361788 (E_RNA) where: Base-Base interactions energy: -240.549 where: short stacking energy: -107.918 Base-Backbone interact. energy: -0.103 local terms energy: -116.709382 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -28.435 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -367.035853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.035853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.158025 (E_RNA) where: Base-Base interactions energy: -235.113 where: short stacking energy: -105.053 Base-Backbone interact. energy: -0.872 local terms energy: -131.172513 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -316.130500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.130500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.427215 (E_RNA) where: Base-Base interactions energy: -201.836 where: short stacking energy: -85.112 Base-Backbone interact. energy: -0.170 local terms energy: -114.420923 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -464.785887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.785887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.860560 (E_RNA) where: Base-Base interactions energy: -318.443 where: short stacking energy: -144.889 Base-Backbone interact. energy: -0.788 local terms energy: -145.629300 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -444.489642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.489642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.531255 (E_RNA) where: Base-Base interactions energy: -301.249 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.462 local terms energy: -142.819660 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -44.173 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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -424.940907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.940907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.116875 (E_RNA) where: Base-Base interactions energy: -300.494 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.204 local terms energy: -124.418396 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -29.788 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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -435.676774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.676774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.866001 (E_RNA) where: Base-Base interactions energy: -300.524 where: short stacking energy: -138.167 Base-Backbone interact. energy: -0.406 local terms energy: -134.936544 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -419.695441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.695441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.321987 (E_RNA) where: Base-Base interactions energy: -288.988 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.003 local terms energy: -131.330853 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -412.093266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.093266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.473233 (E_RNA) where: Base-Base interactions energy: -279.073 where: short stacking energy: -124.215 Base-Backbone interact. energy: -1.054 local terms energy: -132.345599 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -36.179 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: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -362.105387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.105387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.321349 (E_RNA) where: Base-Base interactions energy: -238.036 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.002 local terms energy: -124.283203 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -29.484 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: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -388.185108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.185108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.188599 (E_RNA) where: Base-Base interactions energy: -263.192 where: short stacking energy: -122.602 Base-Backbone interact. energy: 0.545 local terms energy: -125.541558 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -30.704 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: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -360.575366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.575366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.389997 (E_RNA) where: Base-Base interactions energy: -238.711 where: short stacking energy: -114.792 Base-Backbone interact. energy: -0.017 local terms energy: -122.662129 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -279.836284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.836284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.097192 (E_RNA) where: Base-Base interactions energy: -183.431 where: short stacking energy: -84.514 Base-Backbone interact. energy: 0.121 local terms energy: -96.787214 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -453.005571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.005571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.082894 (E_RNA) where: Base-Base interactions energy: -302.723 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.223 local terms energy: -150.137002 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -43.026 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -445.093041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.093041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.261703 (E_RNA) where: Base-Base interactions energy: -307.983 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.481 local terms energy: -136.798094 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -445.937855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.937855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.947114 (E_RNA) where: Base-Base interactions energy: -307.560 where: short stacking energy: -142.831 Base-Backbone interact. energy: -0.093 local terms energy: -138.294112 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -38.569 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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -413.714056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.714056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.827307 (E_RNA) where: Base-Base interactions energy: -287.638 where: short stacking energy: -108.296 Base-Backbone interact. energy: -0.294 local terms energy: -125.894764 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -29.948 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -412.753214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.753214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.958334 (E_RNA) where: Base-Base interactions energy: -277.358 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.614 local terms energy: -134.986438 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -40.751 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: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -403.221119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.221119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.356887 (E_RNA) where: Base-Base interactions energy: -282.398 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.025 local terms energy: -120.933592 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -37.259 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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -378.391045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.391045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.430131 (E_RNA) where: Base-Base interactions energy: -262.068 where: short stacking energy: -122.888 Base-Backbone interact. energy: -0.351 local terms energy: -116.011179 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -388.601952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.601952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.621786 (E_RNA) where: Base-Base interactions energy: -258.918 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.928 local terms energy: -128.775722 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -31.993 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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -370.584909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.584909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.843030 (E_RNA) where: Base-Base interactions energy: -250.950 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.040 local terms energy: -119.852621 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -285.719494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.719494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.401896 (E_RNA) where: Base-Base interactions energy: -187.224 where: short stacking energy: -73.870 Base-Backbone interact. energy: 3.647 local terms energy: -102.824406 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -463.721063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.721063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.952359 (E_RNA) where: Base-Base interactions energy: -312.678 where: short stacking energy: -144.339 Base-Backbone interact. energy: -1.116 local terms energy: -150.158918 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -44.296 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -452.719439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.719439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.830940 (E_RNA) where: Base-Base interactions energy: -311.352 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.276 local terms energy: -141.202853 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -40.012 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -448.889264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.889264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.951689 (E_RNA) where: Base-Base interactions energy: -313.694 where: short stacking energy: -133.002 Base-Backbone interact. energy: 0.180 local terms energy: -135.437392 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -431.850168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.850168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.045629 (E_RNA) where: Base-Base interactions energy: -293.271 where: short stacking energy: -114.773 Base-Backbone interact. energy: -0.515 local terms energy: -138.259189 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -424.488260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.488260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.727252 (E_RNA) where: Base-Base interactions energy: -289.449 where: short stacking energy: -130.093 Base-Backbone interact. energy: -0.633 local terms energy: -134.645294 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -415.301035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.301035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.596043 (E_RNA) where: Base-Base interactions energy: -287.263 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.229 local terms energy: -128.104215 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -418.886354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.886354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.003227 (E_RNA) where: Base-Base interactions energy: -285.719 where: short stacking energy: -119.869 Base-Backbone interact. energy: -1.611 local terms energy: -131.672916 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -370.006026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.006026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.006026 (E_RNA) where: Base-Base interactions energy: -252.722 where: short stacking energy: -116.135 Base-Backbone interact. energy: -0.264 local terms energy: -117.020484 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -367.165767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.165767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.280673 (E_RNA) where: Base-Base interactions energy: -261.645 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.715 local terms energy: -104.920522 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -28.169 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: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -341.911396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.911396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.113906 (E_RNA) where: Base-Base interactions energy: -233.326 where: short stacking energy: -105.328 Base-Backbone interact. energy: -0.150 local terms energy: -108.637712 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -28.787 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: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -471.190550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.190550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.299447 (E_RNA) where: Base-Base interactions energy: -322.325 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.929 local terms energy: -148.045421 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -450.649014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.649014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.666318 (E_RNA) where: Base-Base interactions energy: -307.757 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.158 local terms energy: -142.751766 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -42.426 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -446.733554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.733554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.957203 (E_RNA) where: Base-Base interactions energy: -311.210 where: short stacking energy: -128.485 Base-Backbone interact. energy: 0.663 local terms energy: -136.410678 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -37.084 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: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -438.376343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.376343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.702014 (E_RNA) where: Base-Base interactions energy: -295.895 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.306 local terms energy: -142.500868 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -406.034227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.034227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.146299 (E_RNA) where: Base-Base interactions energy: -274.990 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.622 local terms energy: -130.534879 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -417.709398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.709398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.988719 (E_RNA) where: Base-Base interactions energy: -288.608 where: short stacking energy: -121.887 Base-Backbone interact. energy: 0.857 local terms energy: -130.237357 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -31.990 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: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -401.746642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.746642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.821019 (E_RNA) where: Base-Base interactions energy: -273.827 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.987 local terms energy: -127.006509 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -370.354670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.354670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.961216 (E_RNA) where: Base-Base interactions energy: -259.164 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.095 local terms energy: -111.701501 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -346.703225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.703225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.761804 (E_RNA) where: Base-Base interactions energy: -238.240 where: short stacking energy: -105.929 Base-Backbone interact. energy: -0.737 local terms energy: -107.784584 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -375.684681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.684681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.961606 (E_RNA) where: Base-Base interactions energy: -253.846 where: short stacking energy: -97.814 Base-Backbone interact. energy: -0.305 local terms energy: -121.810895 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -454.767369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.767369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.843278 (E_RNA) where: Base-Base interactions energy: -303.427 where: short stacking energy: -137.618 Base-Backbone interact. energy: -0.182 local terms energy: -151.233666 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -38.273 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: 208 Temperature: 0.950000 Total energy: -446.372120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.372120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.391944 (E_RNA) where: Base-Base interactions energy: -307.147 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.793 local terms energy: -138.452456 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -445.153353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.153353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.268165 (E_RNA) where: Base-Base interactions energy: -302.443 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.365 local terms energy: -142.460465 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -41.244 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -433.927562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.927562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.006142 (E_RNA) where: Base-Base interactions energy: -300.944 where: short stacking energy: -122.632 Base-Backbone interact. energy: -0.031 local terms energy: -133.031249 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -436.509579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.509579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.588919 (E_RNA) where: Base-Base interactions energy: -306.667 where: short stacking energy: -135.924 Base-Backbone interact. energy: -0.516 local terms energy: -129.406786 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -425.452200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.452200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.619434 (E_RNA) where: Base-Base interactions energy: -303.415 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.357 local terms energy: -121.847501 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -389.150694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.150694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.542923 (E_RNA) where: Base-Base interactions energy: -264.115 where: short stacking energy: -119.384 Base-Backbone interact. energy: -0.938 local terms energy: -124.490436 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -304.216897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.216897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.372485 (E_RNA) where: Base-Base interactions energy: -207.117 where: short stacking energy: -103.831 Base-Backbone interact. energy: -0.449 local terms energy: -96.806243 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -19.509 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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -397.481302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.481302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.683655 (E_RNA) where: Base-Base interactions energy: -269.272 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.910 local terms energy: -127.501678 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -303.232846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.232846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.307755 (E_RNA) where: Base-Base interactions energy: -202.002 where: short stacking energy: -78.245 Base-Backbone interact. energy: -1.766 local terms energy: -99.540467 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -457.572120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.572120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.844189 (E_RNA) where: Base-Base interactions energy: -310.840 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.003 local terms energy: -147.001017 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -44.350 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: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -448.770196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.770196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.843953 (E_RNA) where: Base-Base interactions energy: -311.130 where: short stacking energy: -138.995 Base-Backbone interact. energy: -0.024 local terms energy: -137.689786 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -443.270592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.270592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.406322 (E_RNA) where: Base-Base interactions energy: -308.749 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.543 local terms energy: -134.115096 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -36.987 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: 209 Temperature: 1.050000 Total energy: -442.871227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.871227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.924058 (E_RNA) where: Base-Base interactions energy: -304.975 where: short stacking energy: -141.151 Base-Backbone interact. energy: -0.618 local terms energy: -137.330217 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -434.416923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.416923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.428121 (E_RNA) where: Base-Base interactions energy: -304.864 where: short stacking energy: -131.483 Base-Backbone interact. energy: -0.418 local terms energy: -129.145441 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -39.871 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -425.390807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.390807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.588426 (E_RNA) where: Base-Base interactions energy: -291.123 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.115 local terms energy: -134.350520 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -42.339 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -401.456186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.456186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.704318 (E_RNA) where: Base-Base interactions energy: -280.419 where: short stacking energy: -121.255 Base-Backbone interact. energy: -0.042 local terms energy: -121.243556 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -362.734720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.734720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.224281 (E_RNA) where: Base-Base interactions energy: -247.953 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.853 local terms energy: -114.418297 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -300.876898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.876898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.015023 (E_RNA) where: Base-Base interactions energy: -201.641 where: short stacking energy: -87.491 Base-Backbone interact. energy: -0.146 local terms energy: -99.227542 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -301.760843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.760843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.354473 (E_RNA) where: Base-Base interactions energy: -187.045 where: short stacking energy: -94.842 Base-Backbone interact. energy: 0.620 local terms energy: -115.929562 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -459.517640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.517640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.641623 (E_RNA) where: Base-Base interactions energy: -312.386 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.251 local terms energy: -147.004732 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -454.909486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.909486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.939061 (E_RNA) where: Base-Base interactions energy: -307.080 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.166 local terms energy: -147.693497 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -437.086756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.086756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.260307 (E_RNA) where: Base-Base interactions energy: -294.365 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.128 local terms energy: -142.766868 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -42.981 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: 210 Temperature: 1.050000 Total energy: -431.497455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.497455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.500717 (E_RNA) where: Base-Base interactions energy: -295.153 where: short stacking energy: -129.312 Base-Backbone interact. energy: -0.184 local terms energy: -136.164295 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -36.284 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -441.232257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.232257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.362094 (E_RNA) where: Base-Base interactions energy: -299.004 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.162 local terms energy: -142.195832 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -406.132226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.132226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.314040 (E_RNA) where: Base-Base interactions energy: -275.539 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.013 local terms energy: -130.761460 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -32.941 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -412.168990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.168990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.674724 (E_RNA) where: Base-Base interactions energy: -290.603 where: short stacking energy: -132.706 Base-Backbone interact. energy: -0.078 local terms energy: -121.993363 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.612 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: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -344.312585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.312585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.482934 (E_RNA) where: Base-Base interactions energy: -225.969 where: short stacking energy: -97.974 Base-Backbone interact. energy: -0.737 local terms energy: -117.776946 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -26.899 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -317.812776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.812776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.168400 (E_RNA) where: Base-Base interactions energy: -215.065 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.151 local terms energy: -102.952754 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -300.362672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.362672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.492446 (E_RNA) where: Base-Base interactions energy: -195.975 where: short stacking energy: -86.463 Base-Backbone interact. energy: -0.599 local terms energy: -103.918728 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -459.059895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.059895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.095265 (E_RNA) where: Base-Base interactions energy: -315.634 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.004 local terms energy: -143.456874 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -453.020658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.020658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.393996 (E_RNA) where: Base-Base interactions energy: -307.335 where: short stacking energy: -131.276 Base-Backbone interact. energy: -0.548 local terms energy: -145.511048 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -429.193084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.193084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.214686 (E_RNA) where: Base-Base interactions energy: -297.217 where: short stacking energy: -124.464 Base-Backbone interact. energy: 0.194 local terms energy: -132.191799 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -33.095 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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -431.660452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.660452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.842782 (E_RNA) where: Base-Base interactions energy: -299.716 where: short stacking energy: -130.630 Base-Backbone interact. energy: -0.225 local terms energy: -131.902453 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -34.712 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: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -412.637146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.637146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.957777 (E_RNA) where: Base-Base interactions energy: -295.703 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.440 local terms energy: -116.814068 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -29.301 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -402.233262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.233262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.454178 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.412 local terms energy: -123.303739 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -388.956044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.956044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.632015 (E_RNA) where: Base-Base interactions energy: -268.113 where: short stacking energy: -114.156 Base-Backbone interact. energy: -0.126 local terms energy: -121.393369 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -32.078 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -376.045355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.045355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073571 (E_RNA) where: Base-Base interactions energy: -252.694 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.090 local terms energy: -123.289894 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -301.854437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.854437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.146086 (E_RNA) where: Base-Base interactions energy: -201.286 where: short stacking energy: -97.101 Base-Backbone interact. energy: -0.667 local terms energy: -100.193406 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -339.728340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.728340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.823475 (E_RNA) where: Base-Base interactions energy: -229.621 where: short stacking energy: -106.678 Base-Backbone interact. energy: -1.071 local terms energy: -109.130883 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -31.761 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: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -457.158977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.158977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.158977 (E_RNA) where: Base-Base interactions energy: -311.986 where: short stacking energy: -138.502 Base-Backbone interact. energy: -0.021 local terms energy: -145.151822 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -40.411 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -459.054775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.054775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.307015 (E_RNA) where: Base-Base interactions energy: -313.731 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.151 local terms energy: -145.425058 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -442.471544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.471544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.576668 (E_RNA) where: Base-Base interactions energy: -306.061 where: short stacking energy: -144.267 Base-Backbone interact. energy: -0.128 local terms energy: -136.387175 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -421.297249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.297249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.422605 (E_RNA) where: Base-Base interactions energy: -291.413 where: short stacking energy: -126.552 Base-Backbone interact. energy: -0.044 local terms energy: -129.965000 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -416.685030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.685030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.731527 (E_RNA) where: Base-Base interactions energy: -288.835 where: short stacking energy: -110.225 Base-Backbone interact. energy: 0.337 local terms energy: -128.233406 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -31.413 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -399.365829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.365829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.528750 (E_RNA) where: Base-Base interactions energy: -274.956 where: short stacking energy: -117.640 Base-Backbone interact. energy: 0.422 local terms energy: -124.994375 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -31.213 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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -405.227389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.227389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.417712 (E_RNA) where: Base-Base interactions energy: -279.883 where: short stacking energy: -119.358 Base-Backbone interact. energy: -0.653 local terms energy: -124.882276 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -39.105 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: 212 Temperature: 1.250000 Total energy: -370.658242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.658242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.715417 (E_RNA) where: Base-Base interactions energy: -260.259 where: short stacking energy: -113.007 Base-Backbone interact. energy: -1.524 local terms energy: -108.932656 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -31.369 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: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -339.138586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.138586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.248054 (E_RNA) where: Base-Base interactions energy: -234.857 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.667 local terms energy: -103.724355 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -294.723859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.723859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.904577 (E_RNA) where: Base-Base interactions energy: -185.415 where: short stacking energy: -84.739 Base-Backbone interact. energy: -0.511 local terms energy: -108.978802 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -454.219091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.219091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.538051 (E_RNA) where: Base-Base interactions energy: -306.246 where: short stacking energy: -140.227 Base-Backbone interact. energy: -0.663 local terms energy: -147.629482 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -42.097 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -458.264657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.264657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.276921 (E_RNA) where: Base-Base interactions energy: -308.180 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.144 local terms energy: -149.952698 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -429.028066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.028066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.094758 (E_RNA) where: Base-Base interactions energy: -304.313 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.502 local terms energy: -124.279658 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -40.392 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -414.815034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.815034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.867516 (E_RNA) where: Base-Base interactions energy: -284.675 where: short stacking energy: -125.617 Base-Backbone interact. energy: -0.199 local terms energy: -129.993457 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -428.425161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.425161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.605791 (E_RNA) where: Base-Base interactions energy: -297.426 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.003 local terms energy: -131.176672 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -398.906713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.906713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.922534 (E_RNA) where: Base-Base interactions energy: -273.096 where: short stacking energy: -117.182 Base-Backbone interact. energy: -0.240 local terms energy: -125.586820 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -32.842 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -400.201464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.201464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.264466 (E_RNA) where: Base-Base interactions energy: -273.083 where: short stacking energy: -125.055 Base-Backbone interact. energy: -0.086 local terms energy: -127.095564 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -38.409 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: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -379.177121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.177121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.756886 (E_RNA) where: Base-Base interactions energy: -261.832 where: short stacking energy: -108.552 Base-Backbone interact. energy: 4.351 local terms energy: -122.275489 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -303.763357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.763357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.881538 (E_RNA) where: Base-Base interactions energy: -199.821 where: short stacking energy: -94.852 Base-Backbone interact. energy: -0.060 local terms energy: -104.000591 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -291.000277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.000277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.205571 (E_RNA) where: Base-Base interactions energy: -199.537 where: short stacking energy: -96.057 Base-Backbone interact. energy: 0.864 local terms energy: -92.532523 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -462.423123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.423123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.549657 (E_RNA) where: Base-Base interactions energy: -318.215 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.078 local terms energy: -144.256884 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -439.752624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.752624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.809590 (E_RNA) where: Base-Base interactions energy: -290.647 where: short stacking energy: -130.217 Base-Backbone interact. energy: 0.369 local terms energy: -149.531428 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -39.582 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -433.910537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.910537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.018553 (E_RNA) where: Base-Base interactions energy: -297.562 where: short stacking energy: -127.217 Base-Backbone interact. energy: -0.224 local terms energy: -136.232641 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -40.783 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -417.330521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.330521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.400005 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.245 local terms energy: -127.198192 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -35.659 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: 214 Temperature: 1.100000 Total energy: -427.230081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.230081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.369403 (E_RNA) where: Base-Base interactions energy: -293.252 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.796 local terms energy: -133.322113 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -43.500 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: 214 Temperature: 1.150000 Total energy: -397.130850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.130850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.223267 (E_RNA) where: Base-Base interactions energy: -273.332 where: short stacking energy: -119.330 Base-Backbone interact. energy: 0.768 local terms energy: -124.659488 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -33.548 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -403.440765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.440765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.647201 (E_RNA) where: Base-Base interactions energy: -275.567 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.742 local terms energy: -127.338538 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -366.638227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.638227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.100850 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.529 local terms energy: -114.186845 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -322.648621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.648621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.803662 (E_RNA) where: Base-Base interactions energy: -206.256 where: short stacking energy: -101.535 Base-Backbone interact. energy: -0.027 local terms energy: -116.520305 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -31.350 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -283.734942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.734942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.776215 (E_RNA) where: Base-Base interactions energy: -176.606 where: short stacking energy: -75.699 Base-Backbone interact. energy: -1.294 local terms energy: -105.876443 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -9.414 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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -461.129479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.129479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.304129 (E_RNA) where: Base-Base interactions energy: -318.200 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.658 local terms energy: -142.445781 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -447.081129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.081129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.120428 (E_RNA) where: Base-Base interactions energy: -306.903 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.236 local terms energy: -139.981044 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -40.663 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: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -445.760896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.760896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.125536 (E_RNA) where: Base-Base interactions energy: -293.077 where: short stacking energy: -143.957 Base-Backbone interact. energy: 0.766 local terms energy: -153.814261 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -41.604 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: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -428.802760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.802760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.987323 (E_RNA) where: Base-Base interactions energy: -297.484 where: short stacking energy: -125.377 Base-Backbone interact. energy: 0.567 local terms energy: -132.070366 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -33.769 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: 215 Temperature: 1.100000 Total energy: -406.848222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.848222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.870057 (E_RNA) where: Base-Base interactions energy: -281.084 where: short stacking energy: -112.486 Base-Backbone interact. energy: -0.848 local terms energy: -124.937948 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -30.156 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -414.661189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.661189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.913293 (E_RNA) where: Base-Base interactions energy: -274.430 where: short stacking energy: -127.559 Base-Backbone interact. energy: -0.120 local terms energy: -140.362565 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -42.039 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -400.243930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.243930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.487199 (E_RNA) where: Base-Base interactions energy: -278.899 where: short stacking energy: -115.312 Base-Backbone interact. energy: -1.094 local terms energy: -120.494372 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -379.142312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.142312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.648571 (E_RNA) where: Base-Base interactions energy: -266.990 where: short stacking energy: -110.796 Base-Backbone interact. energy: 0.800 local terms energy: -113.458659 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -31.399 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -316.631655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.631655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.816827 (E_RNA) where: Base-Base interactions energy: -198.760 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.198 local terms energy: -117.859213 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -293.118626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.118626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.549489 (E_RNA) where: Base-Base interactions energy: -192.312 where: short stacking energy: -92.496 Base-Backbone interact. energy: -0.325 local terms energy: -100.912853 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -453.866262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.866262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.976781 (E_RNA) where: Base-Base interactions energy: -314.192 where: short stacking energy: -128.604 Base-Backbone interact. energy: -1.379 local terms energy: -138.405650 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -446.954597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.954597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.140470 (E_RNA) where: Base-Base interactions energy: -302.980 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.442 local terms energy: -143.718245 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -42.216 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -428.250908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.250908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.330486 (E_RNA) where: Base-Base interactions energy: -296.153 where: short stacking energy: -128.472 Base-Backbone interact. energy: -0.900 local terms energy: -131.277863 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -39.261 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -420.308989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.308989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.503663 (E_RNA) where: Base-Base interactions energy: -283.296 where: short stacking energy: -123.333 Base-Backbone interact. energy: -1.965 local terms energy: -135.242439 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -429.399432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.399432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.943643 (E_RNA) where: Base-Base interactions energy: -301.301 where: short stacking energy: -133.017 Base-Backbone interact. energy: -0.013 local terms energy: -128.628998 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -34.497 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: 216 Temperature: 1.150000 Total energy: -399.453871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.453871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.818073 (E_RNA) where: Base-Base interactions energy: -282.347 where: short stacking energy: -129.086 Base-Backbone interact. energy: -0.588 local terms energy: -118.883560 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -36.172 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -398.734015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.734015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.853632 (E_RNA) where: Base-Base interactions energy: -277.020 where: short stacking energy: -105.926 Base-Backbone interact. energy: -0.839 local terms energy: -120.994321 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -381.662502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.662502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.780019 (E_RNA) where: Base-Base interactions energy: -264.668 where: short stacking energy: -111.784 Base-Backbone interact. energy: -1.134 local terms energy: -115.978518 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -29.302 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -322.136528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.136528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.158911 (E_RNA) where: Base-Base interactions energy: -219.703 where: short stacking energy: -115.432 Base-Backbone interact. energy: -0.535 local terms energy: -101.920796 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -306.093062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.093062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.182855 (E_RNA) where: Base-Base interactions energy: -203.349 where: short stacking energy: -86.290 Base-Backbone interact. energy: -1.274 local terms energy: -101.559908 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -18.239 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -449.002049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.002049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.193798 (E_RNA) where: Base-Base interactions energy: -310.983 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.293 local terms energy: -137.918253 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -442.445793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.445793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.528529 (E_RNA) where: Base-Base interactions energy: -301.509 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.837 local terms energy: -140.183165 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -442.424029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.424029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.677781 (E_RNA) where: Base-Base interactions energy: -295.027 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.373 local terms energy: -147.277717 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -40.191 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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -425.634614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.634614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.838701 (E_RNA) where: Base-Base interactions energy: -293.513 where: short stacking energy: -126.784 Base-Backbone interact. energy: 0.621 local terms energy: -132.946309 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -39.796 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -406.837688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.837688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.095943 (E_RNA) where: Base-Base interactions energy: -282.588 where: short stacking energy: -107.704 Base-Backbone interact. energy: -0.175 local terms energy: -124.332224 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -395.771493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.771493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.890814 (E_RNA) where: Base-Base interactions energy: -275.366 where: short stacking energy: -118.367 Base-Backbone interact. energy: 0.167 local terms energy: -120.691801 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -391.490932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.490932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.491977 (E_RNA) where: Base-Base interactions energy: -273.391 where: short stacking energy: -121.717 Base-Backbone interact. energy: -0.601 local terms energy: -117.499784 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -33.766 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: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -317.497169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.497169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.525327 (E_RNA) where: Base-Base interactions energy: -204.767 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.228 local terms energy: -112.530752 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -376.633843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.633843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.223373 (E_RNA) where: Base-Base interactions energy: -264.135 where: short stacking energy: -109.693 Base-Backbone interact. energy: -0.205 local terms energy: -112.882790 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -285.040409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.040409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.268203 (E_RNA) where: Base-Base interactions energy: -194.716 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.810 local terms energy: -89.742709 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -15.792 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: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -455.301325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.301325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.499765 (E_RNA) where: Base-Base interactions energy: -304.260 where: short stacking energy: -144.540 Base-Backbone interact. energy: -0.340 local terms energy: -150.900278 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -42.010 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -452.299361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.299361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.469550 (E_RNA) where: Base-Base interactions energy: -306.812 where: short stacking energy: -137.979 Base-Backbone interact. energy: -0.482 local terms energy: -145.175709 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -447.403439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.403439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.443274 (E_RNA) where: Base-Base interactions energy: -311.774 where: short stacking energy: -135.688 Base-Backbone interact. energy: -0.055 local terms energy: -135.614214 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -37.514 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: 218 Temperature: 1.050000 Total energy: -432.742574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.742574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.816521 (E_RNA) where: Base-Base interactions energy: -293.666 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.136 local terms energy: -139.013806 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -38.675 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -400.994823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.994823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.231193 (E_RNA) where: Base-Base interactions energy: -273.678 where: short stacking energy: -123.028 Base-Backbone interact. energy: -0.475 local terms energy: -127.077721 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -412.769661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.769661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.853750 (E_RNA) where: Base-Base interactions energy: -279.997 where: short stacking energy: -125.903 Base-Backbone interact. energy: -0.630 local terms energy: -132.226600 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -398.008738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.008738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.378131 (E_RNA) where: Base-Base interactions energy: -270.385 where: short stacking energy: -122.159 Base-Backbone interact. energy: -0.475 local terms energy: -127.518213 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -310.053498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.053498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.293792 (E_RNA) where: Base-Base interactions energy: -207.688 where: short stacking energy: -90.345 Base-Backbone interact. energy: -0.100 local terms energy: -102.505857 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -20.855 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: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -385.489004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.489004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.389038 (E_RNA) where: Base-Base interactions energy: -278.250 where: short stacking energy: -114.292 Base-Backbone interact. energy: 1.369 local terms energy: -109.507347 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -34.682 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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -285.703056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.703056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.792254 (E_RNA) where: Base-Base interactions energy: -204.484 where: short stacking energy: -100.486 Base-Backbone interact. energy: 4.757 local terms energy: -86.065000 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -3.515 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -446.622625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.622625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.708001 (E_RNA) where: Base-Base interactions energy: -307.407 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.291 local terms energy: -139.009595 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -40.396 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: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -455.786441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.786441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.858886 (E_RNA) where: Base-Base interactions energy: -325.352 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.073 local terms energy: -130.434519 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -40.237 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -442.759005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.759005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.860994 (E_RNA) where: Base-Base interactions energy: -297.367 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.013 local terms energy: -145.480888 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -43.864 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: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -436.997455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.997455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.097255 (E_RNA) where: Base-Base interactions energy: -303.139 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.047 local terms energy: -133.910954 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -407.414342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.414342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.854321 (E_RNA) where: Base-Base interactions energy: -292.277 where: short stacking energy: -131.334 Base-Backbone interact. energy: -0.356 local terms energy: -115.220881 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -38.032 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: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -417.388903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.388903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.945140 (E_RNA) where: Base-Base interactions energy: -287.463 where: short stacking energy: -119.728 Base-Backbone interact. energy: -0.178 local terms energy: -130.303877 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -32.382 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: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -402.634785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.634785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.741526 (E_RNA) where: Base-Base interactions energy: -269.973 where: short stacking energy: -115.369 Base-Backbone interact. energy: 0.356 local terms energy: -133.124270 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -32.168 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -408.689158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.689158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.776201 (E_RNA) where: Base-Base interactions energy: -285.742 where: short stacking energy: -118.166 Base-Backbone interact. energy: -0.558 local terms energy: -122.476299 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -39.171 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: 219 Temperature: 1.300000 Total energy: -304.991504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.991504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.013949 (E_RNA) where: Base-Base interactions energy: -199.503 where: short stacking energy: -90.098 Base-Backbone interact. energy: 0.723 local terms energy: -106.234263 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -296.730593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.730593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.948163 (E_RNA) where: Base-Base interactions energy: -198.588 where: short stacking energy: -99.146 Base-Backbone interact. energy: -0.433 local terms energy: -97.926243 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -458.680645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.680645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.881226 (E_RNA) where: Base-Base interactions energy: -312.800 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.007 local terms energy: -146.075080 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -436.319803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.319803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.380033 (E_RNA) where: Base-Base interactions energy: -295.813 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.264 local terms energy: -140.303134 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -433.781267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.781267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.866338 (E_RNA) where: Base-Base interactions energy: -302.980 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.124 local terms energy: -130.763045 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -438.920154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.920154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.169774 (E_RNA) where: Base-Base interactions energy: -298.498 where: short stacking energy: -131.062 Base-Backbone interact. energy: -0.002 local terms energy: -140.669631 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -38.410 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: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -414.581210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.581210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.870920 (E_RNA) where: Base-Base interactions energy: -276.306 where: short stacking energy: -112.051 Base-Backbone interact. energy: -0.431 local terms energy: -138.133676 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -419.222444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.222444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.201644 (E_RNA) where: Base-Base interactions energy: -295.741 where: short stacking energy: -129.456 Base-Backbone interact. energy: -0.107 local terms energy: -124.353527 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -38.248 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -400.270927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.270927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.406310 (E_RNA) where: Base-Base interactions energy: -277.182 where: short stacking energy: -110.382 Base-Backbone interact. energy: -0.103 local terms energy: -123.122004 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -34.949 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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -384.186385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.186385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.558389 (E_RNA) where: Base-Base interactions energy: -267.868 where: short stacking energy: -104.716 Base-Backbone interact. energy: 1.484 local terms energy: -118.173822 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -288.288691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.288691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.333846 (E_RNA) where: Base-Base interactions energy: -181.683 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.571 local terms energy: -106.079929 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -278.190394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.190394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.938864 (E_RNA) where: Base-Base interactions energy: -174.421 where: short stacking energy: -77.584 Base-Backbone interact. energy: -1.863 local terms energy: -102.654642 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -12.667 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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -456.889935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.889935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.171836 (E_RNA) where: Base-Base interactions energy: -305.839 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.445 local terms energy: -150.888416 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -443.198923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.198923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.465791 (E_RNA) where: Base-Base interactions energy: -302.080 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.471 local terms energy: -140.915206 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -41.890 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -423.654968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.654968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.686932 (E_RNA) where: Base-Base interactions energy: -295.028 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.623 local terms energy: -128.035852 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -417.621341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.621341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.778117 (E_RNA) where: Base-Base interactions energy: -294.916 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.145 local terms energy: -122.716851 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -417.533369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.533369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.621330 (E_RNA) where: Base-Base interactions energy: -288.544 where: short stacking energy: -117.547 Base-Backbone interact. energy: -0.022 local terms energy: -129.055428 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -32.992 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -417.379107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.379107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.512417 (E_RNA) where: Base-Base interactions energy: -288.366 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.292 local terms energy: -128.854915 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -34.737 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -407.941351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.941351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.472913 (E_RNA) where: Base-Base interactions energy: -284.349 where: short stacking energy: -112.863 Base-Backbone interact. energy: 0.210 local terms energy: -124.333877 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -33.379 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: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -385.225897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.225897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.431302 (E_RNA) where: Base-Base interactions energy: -262.687 where: short stacking energy: -111.700 Base-Backbone interact. energy: -1.541 local terms energy: -121.203809 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -297.767055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.767055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.785862 (E_RNA) where: Base-Base interactions energy: -185.276 where: short stacking energy: -80.021 Base-Backbone interact. energy: -0.364 local terms energy: -112.145081 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -14.061 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: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -295.309501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.309501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.454001 (E_RNA) where: Base-Base interactions energy: -195.540 where: short stacking energy: -89.662 Base-Backbone interact. energy: -0.865 local terms energy: -99.048932 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -454.170102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.170102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.274404 (E_RNA) where: Base-Base interactions energy: -307.847 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.530 local terms energy: -145.897950 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -448.076677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.076677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.121583 (E_RNA) where: Base-Base interactions energy: -307.347 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.712 local terms energy: -140.062817 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -43.202 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -431.847098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.847098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.058779 (E_RNA) where: Base-Base interactions energy: -297.053 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.687 local terms energy: -134.318879 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -41.800 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -423.518233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.518233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.584853 (E_RNA) where: Base-Base interactions energy: -290.325 where: short stacking energy: -127.101 Base-Backbone interact. energy: -0.164 local terms energy: -133.095519 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -40.853 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: 222 Temperature: 1.100000 Total energy: -424.248207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.248207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.338002 (E_RNA) where: Base-Base interactions energy: -301.765 where: short stacking energy: -130.343 Base-Backbone interact. energy: -0.187 local terms energy: -122.385894 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -36.227 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -410.367940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.367940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.380764 (E_RNA) where: Base-Base interactions energy: -293.317 where: short stacking energy: -110.923 Base-Backbone interact. energy: -0.081 local terms energy: -116.983295 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -416.955598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.955598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.085733 (E_RNA) where: Base-Base interactions energy: -281.492 where: short stacking energy: -134.252 Base-Backbone interact. energy: -0.637 local terms energy: -134.957210 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -39.125 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: 222 Temperature: 1.250000 Total energy: -390.926538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.926538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.079771 (E_RNA) where: Base-Base interactions energy: -264.107 where: short stacking energy: -110.571 Base-Backbone interact. energy: -1.089 local terms energy: -125.884210 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -31.324 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: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -289.167682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.167682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.596672 (E_RNA) where: Base-Base interactions energy: -181.215 where: short stacking energy: -79.589 Base-Backbone interact. energy: -0.335 local terms energy: -108.047075 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -17.855 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -306.170678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.170678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.626336 (E_RNA) where: Base-Base interactions energy: -207.313 where: short stacking energy: -98.316 Base-Backbone interact. energy: 0.165 local terms energy: -100.479299 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -449.617257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.617257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.905458 (E_RNA) where: Base-Base interactions energy: -310.947 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.013 local terms energy: -138.944931 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -436.658266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.658266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.139725 (E_RNA) where: Base-Base interactions energy: -290.557 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.325 local terms energy: -146.257678 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -40.395 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: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -438.918474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.918474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.127773 (E_RNA) where: Base-Base interactions energy: -298.475 where: short stacking energy: -124.754 Base-Backbone interact. energy: -2.235 local terms energy: -138.418146 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -426.669025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.669025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.861135 (E_RNA) where: Base-Base interactions energy: -285.034 where: short stacking energy: -129.874 Base-Backbone interact. energy: -0.120 local terms energy: -141.707846 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -36.283 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: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -413.531061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.531061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.733740 (E_RNA) where: Base-Base interactions energy: -286.027 where: short stacking energy: -122.251 Base-Backbone interact. energy: -1.705 local terms energy: -126.001342 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -411.842258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.842258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.873254 (E_RNA) where: Base-Base interactions energy: -286.070 where: short stacking energy: -128.545 Base-Backbone interact. energy: -0.810 local terms energy: -124.993353 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -34.690 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -397.989946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.989946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.220705 (E_RNA) where: Base-Base interactions energy: -280.390 where: short stacking energy: -118.645 Base-Backbone interact. energy: -0.073 local terms energy: -117.757996 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -392.199992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.199992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.305991 (E_RNA) where: Base-Base interactions energy: -278.464 where: short stacking energy: -125.234 Base-Backbone interact. energy: -0.406 local terms energy: -113.436365 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -304.702638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.702638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.884965 (E_RNA) where: Base-Base interactions energy: -211.788 where: short stacking energy: -84.496 Base-Backbone interact. energy: -0.693 local terms energy: -92.404562 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -8.200 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: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -377.007004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.007004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.189885 (E_RNA) where: Base-Base interactions energy: -268.459 where: short stacking energy: -116.401 Base-Backbone interact. energy: -0.738 local terms energy: -107.992442 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -31.974 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: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -450.760263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.760263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.765002 (E_RNA) where: Base-Base interactions energy: -301.434 where: short stacking energy: -138.794 Base-Backbone interact. energy: 0.768 local terms energy: -150.099218 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -431.353163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.353163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.528721 (E_RNA) where: Base-Base interactions energy: -290.502 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.001 local terms energy: -141.025599 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -40.564 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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -443.711136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.711136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.711136 (E_RNA) where: Base-Base interactions energy: -299.467 where: short stacking energy: -127.419 Base-Backbone interact. energy: -0.017 local terms energy: -144.226773 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -37.558 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: 224 Temperature: 1.050000 Total energy: -429.768354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.768354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.120146 (E_RNA) where: Base-Base interactions energy: -292.008 where: short stacking energy: -140.159 Base-Backbone interact. energy: 0.058 local terms energy: -138.170529 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -433.014914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.014914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.169931 (E_RNA) where: Base-Base interactions energy: -300.050 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.630 local terms energy: -132.490017 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -419.293421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.293421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.516406 (E_RNA) where: Base-Base interactions energy: -289.786 where: short stacking energy: -123.033 Base-Backbone interact. energy: -0.252 local terms energy: -129.478854 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -414.338751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.338751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.555354 (E_RNA) where: Base-Base interactions energy: -279.749 where: short stacking energy: -126.827 Base-Backbone interact. energy: 0.185 local terms energy: -134.991821 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -390.304550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.304550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.468568 (E_RNA) where: Base-Base interactions energy: -270.002 where: short stacking energy: -106.796 Base-Backbone interact. energy: 0.127 local terms energy: -120.593471 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -380.700186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.700186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.876224 (E_RNA) where: Base-Base interactions energy: -265.304 where: short stacking energy: -106.286 Base-Backbone interact. energy: -0.468 local terms energy: -115.105073 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -271.434552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.434552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.853470 (E_RNA) where: Base-Base interactions energy: -176.593 where: short stacking energy: -74.849 Base-Backbone interact. energy: -1.533 local terms energy: -93.727254 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -455.178359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.178359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.366292 (E_RNA) where: Base-Base interactions energy: -306.075 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.725 local terms energy: -148.566820 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -452.439961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.439961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.564143 (E_RNA) where: Base-Base interactions energy: -316.137 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.008 local terms energy: -136.418567 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -40.859 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -440.769649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.769649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.072237 (E_RNA) where: Base-Base interactions energy: -306.474 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.216 local terms energy: -134.382201 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -429.747396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.747396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.991740 (E_RNA) where: Base-Base interactions energy: -304.513 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.794 local terms energy: -124.684397 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -38.931 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -413.225675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.225675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.534387 (E_RNA) where: Base-Base interactions energy: -277.462 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.739 local terms energy: -135.332945 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -40.215 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -396.336696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.336696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.648293 (E_RNA) where: Base-Base interactions energy: -274.067 where: short stacking energy: -126.865 Base-Backbone interact. energy: -0.100 local terms energy: -122.480754 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -396.641174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.641174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.041000 (E_RNA) where: Base-Base interactions energy: -271.830 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.160 local terms energy: -125.050688 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -38.040 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: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -389.458831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.458831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.139504 (E_RNA) where: Base-Base interactions energy: -268.076 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.248 local terms energy: -121.816224 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -381.691261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.691261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.069921 (E_RNA) where: Base-Base interactions energy: -268.773 where: short stacking energy: -115.633 Base-Backbone interact. energy: -0.403 local terms energy: -112.893619 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -289.593722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.593722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.029193 (E_RNA) where: Base-Base interactions energy: -181.428 where: short stacking energy: -90.456 Base-Backbone interact. energy: -1.224 local terms energy: -107.377668 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -447.061224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.061224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.242906 (E_RNA) where: Base-Base interactions energy: -304.035 where: short stacking energy: -138.285 Base-Backbone interact. energy: 1.501 local terms energy: -144.708545 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -41.120 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -441.162890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.162890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.213683 (E_RNA) where: Base-Base interactions energy: -313.799 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.382 local terms energy: -127.032687 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -34.374 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -430.998774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.998774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.383805 (E_RNA) where: Base-Base interactions energy: -305.031 where: short stacking energy: -128.931 Base-Backbone interact. energy: 1.068 local terms energy: -127.420592 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -438.455522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.455522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.823406 (E_RNA) where: Base-Base interactions energy: -294.973 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.011 local terms energy: -143.839754 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -38.370 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: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -411.281178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.281178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.417236 (E_RNA) where: Base-Base interactions energy: -288.362 where: short stacking energy: -123.278 Base-Backbone interact. energy: -1.264 local terms energy: -121.790408 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -33.466 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -395.604052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.604052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.615146 (E_RNA) where: Base-Base interactions energy: -275.192 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.238 local terms energy: -120.184851 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -33.761 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -391.625250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.625250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.024367 (E_RNA) where: Base-Base interactions energy: -273.661 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.492 local terms energy: -117.870726 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -408.941952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.941952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.321241 (E_RNA) where: Base-Base interactions energy: -278.091 where: short stacking energy: -127.548 Base-Backbone interact. energy: -0.043 local terms energy: -131.187170 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -38.600 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: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -357.469344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.469344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.612052 (E_RNA) where: Base-Base interactions energy: -250.589 where: short stacking energy: -102.032 Base-Backbone interact. energy: -0.330 local terms energy: -106.693484 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -291.854376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.854376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.387923 (E_RNA) where: Base-Base interactions energy: -199.908 where: short stacking energy: -87.309 Base-Backbone interact. energy: -0.657 local terms energy: -91.823229 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -450.249589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.249589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.646436 (E_RNA) where: Base-Base interactions energy: -304.633 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.042 local terms energy: -145.971297 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -442.714246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.714246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.107727 (E_RNA) where: Base-Base interactions energy: -307.370 where: short stacking energy: -131.234 Base-Backbone interact. energy: -0.178 local terms energy: -135.560249 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -428.628709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.628709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.648756 (E_RNA) where: Base-Base interactions energy: -289.733 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.856 local terms energy: -138.059848 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -441.592117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.592117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.616841 (E_RNA) where: Base-Base interactions energy: -301.254 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.158 local terms energy: -140.204598 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -38.401 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -416.496371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.496371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.510624 (E_RNA) where: Base-Base interactions energy: -278.957 where: short stacking energy: -123.373 Base-Backbone interact. energy: -0.140 local terms energy: -137.413298 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -389.131040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.131040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.196437 (E_RNA) where: Base-Base interactions energy: -271.415 where: short stacking energy: -115.914 Base-Backbone interact. energy: -0.714 local terms energy: -117.067366 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -391.165097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.165097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.503988 (E_RNA) where: Base-Base interactions energy: -267.759 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.029 local terms energy: -123.715997 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -35.986 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -408.625476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.625476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.723769 (E_RNA) where: Base-Base interactions energy: -277.900 where: short stacking energy: -130.877 Base-Backbone interact. energy: -0.696 local terms energy: -130.128465 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -376.752343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.752343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.942019 (E_RNA) where: Base-Base interactions energy: -248.733 where: short stacking energy: -104.934 Base-Backbone interact. energy: -1.372 local terms energy: -126.837649 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -321.642407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.642407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.959932 (E_RNA) where: Base-Base interactions energy: -213.177 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.573 local terms energy: -108.209111 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -451.729050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.729050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.774454 (E_RNA) where: Base-Base interactions energy: -313.699 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.015 local terms energy: -138.059883 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -40.122 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -455.285556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.285556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.330761 (E_RNA) where: Base-Base interactions energy: -309.045 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.953 local terms energy: -145.332512 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -443.983736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.983736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.453613 (E_RNA) where: Base-Base interactions energy: -305.263 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.241 local terms energy: -138.949710 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -41.230 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -422.053235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.053235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.225096 (E_RNA) where: Base-Base interactions energy: -288.650 where: short stacking energy: -131.223 Base-Backbone interact. energy: -0.045 local terms energy: -133.529814 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -420.892658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.892658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.275081 (E_RNA) where: Base-Base interactions energy: -287.129 where: short stacking energy: -131.311 Base-Backbone interact. energy: -0.139 local terms energy: -134.007944 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -40.811 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -397.122727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.122727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.320860 (E_RNA) where: Base-Base interactions energy: -271.591 where: short stacking energy: -113.031 Base-Backbone interact. energy: -0.354 local terms energy: -125.375357 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -30.023 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -402.522056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.522056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.676425 (E_RNA) where: Base-Base interactions energy: -274.992 where: short stacking energy: -117.869 Base-Backbone interact. energy: -0.758 local terms energy: -126.926417 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -410.485975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.485975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.651515 (E_RNA) where: Base-Base interactions energy: -277.870 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.271 local terms energy: -132.510754 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -36.405 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: 228 Temperature: 1.300000 Total energy: -323.537479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.537479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.953428 (E_RNA) where: Base-Base interactions energy: -210.891 where: short stacking energy: -91.216 Base-Backbone interact. energy: 0.159 local terms energy: -113.221815 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -27.306 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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -374.448207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.448207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.609676 (E_RNA) where: Base-Base interactions energy: -254.879 where: short stacking energy: -104.537 Base-Backbone interact. energy: -0.013 local terms energy: -119.718163 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -453.612241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.612241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.720747 (E_RNA) where: Base-Base interactions energy: -304.140 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.016 local terms energy: -149.564794 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -459.849561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.849561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.973631 (E_RNA) where: Base-Base interactions energy: -312.073 where: short stacking energy: -133.767 Base-Backbone interact. energy: -0.645 local terms energy: -147.255968 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -39.353 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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -422.183637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.183637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.202439 (E_RNA) where: Base-Base interactions energy: -294.097 where: short stacking energy: -117.685 Base-Backbone interact. energy: -0.205 local terms energy: -127.900174 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -428.443583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.443583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.553993 (E_RNA) where: Base-Base interactions energy: -289.607 where: short stacking energy: -132.198 Base-Backbone interact. energy: -0.049 local terms energy: -138.898757 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -38.375 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -428.563230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.563230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.800185 (E_RNA) where: Base-Base interactions energy: -302.654 where: short stacking energy: -135.891 Base-Backbone interact. energy: -1.230 local terms energy: -124.917045 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -412.172198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.172198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.195056 (E_RNA) where: Base-Base interactions energy: -283.117 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.699 local terms energy: -128.378712 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -397.581363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.581363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.835606 (E_RNA) where: Base-Base interactions energy: -283.120 where: short stacking energy: -130.451 Base-Backbone interact. energy: 1.034 local terms energy: -115.749537 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -402.503878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.503878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.645639 (E_RNA) where: Base-Base interactions energy: -280.417 where: short stacking energy: -116.738 Base-Backbone interact. energy: -0.485 local terms energy: -121.743954 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -336.333055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.333055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.712150 (E_RNA) where: Base-Base interactions energy: -234.531 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.193 local terms energy: -101.988041 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -366.736305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.736305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.161763 (E_RNA) where: Base-Base interactions energy: -264.153 where: short stacking energy: -98.610 Base-Backbone interact. energy: 0.163 local terms energy: -103.170978 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -21.149 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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -449.883620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.883620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.912162 (E_RNA) where: Base-Base interactions energy: -309.208 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.662 local terms energy: -140.041962 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -450.704260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.704260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.038951 (E_RNA) where: Base-Base interactions energy: -306.229 where: short stacking energy: -131.137 Base-Backbone interact. energy: 0.695 local terms energy: -145.505073 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -426.153897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.153897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.469825 (E_RNA) where: Base-Base interactions energy: -291.072 where: short stacking energy: -127.365 Base-Backbone interact. energy: -0.058 local terms energy: -135.340688 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -432.114814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.114814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.252416 (E_RNA) where: Base-Base interactions energy: -293.742 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.168 local terms energy: -138.342081 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -421.084222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.084222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.084222 (E_RNA) where: Base-Base interactions energy: -286.515 where: short stacking energy: -134.491 Base-Backbone interact. energy: -0.014 local terms energy: -134.555250 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -402.384920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.384920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.173691 (E_RNA) where: Base-Base interactions energy: -267.135 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.375 local terms energy: -135.664030 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -401.748942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.748942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.817074 (E_RNA) where: Base-Base interactions energy: -276.730 where: short stacking energy: -122.291 Base-Backbone interact. energy: -0.126 local terms energy: -124.961255 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -395.879162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.879162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.538937 (E_RNA) where: Base-Base interactions energy: -276.070 where: short stacking energy: -115.394 Base-Backbone interact. energy: 0.050 local terms energy: -120.518278 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -393.754902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.754902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.724181 (E_RNA) where: Base-Base interactions energy: -272.743 where: short stacking energy: -120.387 Base-Backbone interact. energy: -0.295 local terms energy: -122.686562 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -43.562 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -340.047138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.047138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.211109 (E_RNA) where: Base-Base interactions energy: -235.941 where: short stacking energy: -106.587 Base-Backbone interact. energy: 1.022 local terms energy: -105.292490 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -440.382743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.382743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.566939 (E_RNA) where: Base-Base interactions energy: -299.000 where: short stacking energy: -134.950 Base-Backbone interact. energy: -0.016 local terms energy: -141.550607 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -41.574 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -454.073206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.073206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.273270 (E_RNA) where: Base-Base interactions energy: -313.624 where: short stacking energy: -138.376 Base-Backbone interact. energy: -1.522 local terms energy: -139.128054 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -448.749598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.749598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.267346 (E_RNA) where: Base-Base interactions energy: -303.221 where: short stacking energy: -142.503 Base-Backbone interact. energy: -0.817 local terms energy: -145.229521 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -442.530160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.530160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.332912 (E_RNA) where: Base-Base interactions energy: -307.192 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.036 local terms energy: -136.104410 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -432.599580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.599580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.873159 (E_RNA) where: Base-Base interactions energy: -289.239 where: short stacking energy: -139.011 Base-Backbone interact. energy: -0.607 local terms energy: -143.027065 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -401.466323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.466323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.643434 (E_RNA) where: Base-Base interactions energy: -289.817 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.212 local terms energy: -111.614031 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -394.828512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.828512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.828512 (E_RNA) where: Base-Base interactions energy: -275.641 where: short stacking energy: -114.092 Base-Backbone interact. energy: -0.215 local terms energy: -118.972549 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -393.096596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.096596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.099301 (E_RNA) where: Base-Base interactions energy: -274.196 where: short stacking energy: -122.577 Base-Backbone interact. energy: -0.603 local terms energy: -118.300920 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -33.203 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -384.010324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.010324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.419675 (E_RNA) where: Base-Base interactions energy: -260.433 where: short stacking energy: -126.111 Base-Backbone interact. energy: -0.288 local terms energy: -123.698864 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -381.968784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.968784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.983443 (E_RNA) where: Base-Base interactions energy: -278.001 where: short stacking energy: -110.970 Base-Backbone interact. energy: -0.362 local terms energy: -103.621121 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -22.033 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: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -456.357476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.357476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.718583 (E_RNA) where: Base-Base interactions energy: -312.601 where: short stacking energy: -131.461 Base-Backbone interact. energy: -1.676 local terms energy: -142.441125 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -457.543193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.543193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.572805 (E_RNA) where: Base-Base interactions energy: -306.755 where: short stacking energy: -139.774 Base-Backbone interact. energy: -0.599 local terms energy: -150.218576 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -446.603819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.603819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.629319 (E_RNA) where: Base-Base interactions energy: -303.556 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.108 local terms energy: -142.965285 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -428.503723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.503723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.640955 (E_RNA) where: Base-Base interactions energy: -295.191 where: short stacking energy: -120.424 Base-Backbone interact. energy: -1.000 local terms energy: -132.450474 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -36.851 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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -415.355064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.355064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.415633 (E_RNA) where: Base-Base interactions energy: -284.769 where: short stacking energy: -118.325 Base-Backbone interact. energy: -0.197 local terms energy: -130.449382 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -33.399 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: 232 Temperature: 1.150000 Total energy: -405.349721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.349721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.610300 (E_RNA) where: Base-Base interactions energy: -284.112 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.632 local terms energy: -120.866857 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -402.400864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.400864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.412581 (E_RNA) where: Base-Base interactions energy: -270.621 where: short stacking energy: -108.798 Base-Backbone interact. energy: -0.383 local terms energy: -131.408294 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -35.990 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: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -385.435593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.435593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.618056 (E_RNA) where: Base-Base interactions energy: -270.374 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.237 local terms energy: -115.007691 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -37.740 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -376.178125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.178125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.262998 (E_RNA) where: Base-Base interactions energy: -257.396 where: short stacking energy: -104.135 Base-Backbone interact. energy: -0.265 local terms energy: -118.602461 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -326.290833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.290833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.577447 (E_RNA) where: Base-Base interactions energy: -219.253 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.416 local terms energy: -106.908185 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -451.489030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.489030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.536021 (E_RNA) where: Base-Base interactions energy: -310.632 where: short stacking energy: -131.111 Base-Backbone interact. energy: -1.614 local terms energy: -139.290112 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -440.949597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.949597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.455373 (E_RNA) where: Base-Base interactions energy: -300.982 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.245 local terms energy: -140.228072 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -35.727 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: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -441.493296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.493296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.646804 (E_RNA) where: Base-Base interactions energy: -293.424 where: short stacking energy: -127.710 Base-Backbone interact. energy: -0.253 local terms energy: -147.970011 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -40.005 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -409.141520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.141520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.172320 (E_RNA) where: Base-Base interactions energy: -272.648 where: short stacking energy: -117.375 Base-Backbone interact. energy: -0.730 local terms energy: -135.793880 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -406.613448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.613448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.760375 (E_RNA) where: Base-Base interactions energy: -283.389 where: short stacking energy: -127.075 Base-Backbone interact. energy: -0.737 local terms energy: -122.634103 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -30.895 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: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -410.124755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.124755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.668848 (E_RNA) where: Base-Base interactions energy: -288.379 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.737 local terms energy: -121.552789 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -395.851102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.851102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.117733 (E_RNA) where: Base-Base interactions energy: -270.484 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.146 local terms energy: -125.486967 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -388.287366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.287366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.755082 (E_RNA) where: Base-Base interactions energy: -269.028 where: short stacking energy: -112.397 Base-Backbone interact. energy: -0.172 local terms energy: -119.555559 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -32.906 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -370.997719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.997719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.441575 (E_RNA) where: Base-Base interactions energy: -244.855 where: short stacking energy: -114.357 Base-Backbone interact. energy: 4.789 local terms energy: -131.375523 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -36.270 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -287.947739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.947739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.023492 (E_RNA) where: Base-Base interactions energy: -198.882 where: short stacking energy: -80.377 Base-Backbone interact. energy: -0.205 local terms energy: -88.937143 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -462.923076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.923076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.189322 (E_RNA) where: Base-Base interactions energy: -324.948 where: short stacking energy: -136.028 Base-Backbone interact. energy: -0.214 local terms energy: -138.026911 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -36.756 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: 234 Temperature: 0.950000 Total energy: -442.472764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.472764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.723411 (E_RNA) where: Base-Base interactions energy: -309.524 where: short stacking energy: -132.388 Base-Backbone interact. energy: -0.134 local terms energy: -133.065321 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -436.482885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.482885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.603916 (E_RNA) where: Base-Base interactions energy: -304.153 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.763 local terms energy: -131.687934 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -423.017986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.017986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.040610 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.490 local terms energy: -130.572808 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -36.536 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: 234 Temperature: 1.100000 Total energy: -414.197530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.197530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.296913 (E_RNA) where: Base-Base interactions energy: -297.002 where: short stacking energy: -125.814 Base-Backbone interact. energy: -0.330 local terms energy: -116.965171 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -34.278 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: 234 Temperature: 1.150000 Total energy: -406.727437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.727437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.159253 (E_RNA) where: Base-Base interactions energy: -283.563 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.184 local terms energy: -123.413128 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -36.507 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: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -387.246477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.246477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.563324 (E_RNA) where: Base-Base interactions energy: -264.736 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.720 local terms energy: -122.107281 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -33.394 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: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -387.517332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.517332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.706391 (E_RNA) where: Base-Base interactions energy: -275.178 where: short stacking energy: -118.215 Base-Backbone interact. energy: -0.802 local terms energy: -111.726007 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -31.419 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: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -371.693167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.693167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.802001 (E_RNA) where: Base-Base interactions energy: -263.104 where: short stacking energy: -105.389 Base-Backbone interact. energy: -0.207 local terms energy: -108.490604 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -348.646148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.646148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.646148 (E_RNA) where: Base-Base interactions energy: -244.472 where: short stacking energy: -113.150 Base-Backbone interact. energy: -0.118 local terms energy: -104.055915 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -29.322 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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -460.047498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.047498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.059954 (E_RNA) where: Base-Base interactions energy: -324.161 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.112 local terms energy: -135.786900 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -442.871539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.871539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.002861 (E_RNA) where: Base-Base interactions energy: -309.607 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.123 local terms energy: -133.272856 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -446.926473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.926473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.004324 (E_RNA) where: Base-Base interactions energy: -304.530 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.682 local terms energy: -141.792653 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -428.571204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.571204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.612865 (E_RNA) where: Base-Base interactions energy: -289.646 where: short stacking energy: -130.098 Base-Backbone interact. energy: -0.004 local terms energy: -138.963127 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -425.957547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.957547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.103448 (E_RNA) where: Base-Base interactions energy: -306.306 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.173 local terms energy: -119.624345 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -405.103737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.103737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.382928 (E_RNA) where: Base-Base interactions energy: -279.931 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.079 local terms energy: -125.373164 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -32.101 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: 235 Temperature: 1.200000 Total energy: -374.775181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.775181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.941508 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -104.393 Base-Backbone interact. energy: -0.161 local terms energy: -109.573877 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -399.414769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.414769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.711541 (E_RNA) where: Base-Base interactions energy: -277.228 where: short stacking energy: -123.484 Base-Backbone interact. energy: 2.365 local terms energy: -124.848764 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -35.823 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -382.053455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.053455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.195309 (E_RNA) where: Base-Base interactions energy: -260.684 where: short stacking energy: -100.455 Base-Backbone interact. energy: -0.430 local terms energy: -121.081015 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -362.669474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.669474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.084398 (E_RNA) where: Base-Base interactions energy: -257.859 where: short stacking energy: -110.644 Base-Backbone interact. energy: -0.239 local terms energy: -104.986139 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -30.822 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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -444.579630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.579630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.710811 (E_RNA) where: Base-Base interactions energy: -305.071 where: short stacking energy: -133.622 Base-Backbone interact. energy: -0.184 local terms energy: -139.455956 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -37.187 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: 236 Temperature: 0.950000 Total energy: -463.051675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.051675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.079594 (E_RNA) where: Base-Base interactions energy: -326.885 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.548 local terms energy: -135.646562 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -37.659 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -430.699766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.699766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.863892 (E_RNA) where: Base-Base interactions energy: -290.189 where: short stacking energy: -126.821 Base-Backbone interact. energy: -0.093 local terms energy: -140.582735 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -39.662 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -420.820274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.820274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.874043 (E_RNA) where: Base-Base interactions energy: -286.246 where: short stacking energy: -129.006 Base-Backbone interact. energy: -0.969 local terms energy: -133.659787 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -34.688 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -393.663042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.663042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.853637 (E_RNA) where: Base-Base interactions energy: -274.292 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.260 local terms energy: -119.301134 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -403.521513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.521513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.696870 (E_RNA) where: Base-Base interactions energy: -283.131 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.012 local terms energy: -120.553152 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -402.398428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.398428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.509600 (E_RNA) where: Base-Base interactions energy: -273.655 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.106 local terms energy: -128.748239 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -39.444 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -390.484976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.484976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.706290 (E_RNA) where: Base-Base interactions energy: -268.976 where: short stacking energy: -117.836 Base-Backbone interact. energy: -0.006 local terms energy: -121.724496 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -347.179957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.179957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.299839 (E_RNA) where: Base-Base interactions energy: -227.520 where: short stacking energy: -84.637 Base-Backbone interact. energy: -0.600 local terms energy: -119.179669 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -350.585389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.585389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.454873 (E_RNA) where: Base-Base interactions energy: -243.146 where: short stacking energy: -95.484 Base-Backbone interact. energy: -1.935 local terms energy: -107.373841 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -449.614064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.614064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.850305 (E_RNA) where: Base-Base interactions energy: -304.110 where: short stacking energy: -129.041 Base-Backbone interact. energy: -0.216 local terms energy: -145.523449 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -460.524538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.524538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.613156 (E_RNA) where: Base-Base interactions energy: -320.287 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.368 local terms energy: -139.958672 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -425.615075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.615075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.745973 (E_RNA) where: Base-Base interactions energy: -297.720 where: short stacking energy: -129.256 Base-Backbone interact. energy: 0.346 local terms energy: -128.371626 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -425.512356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.512356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.529405 (E_RNA) where: Base-Base interactions energy: -281.529 where: short stacking energy: -119.024 Base-Backbone interact. energy: -0.307 local terms energy: -143.692648 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -399.541986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.541986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.125367 (E_RNA) where: Base-Base interactions energy: -273.621 where: short stacking energy: -120.727 Base-Backbone interact. energy: -0.133 local terms energy: -126.370486 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -414.250656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.250656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.652548 (E_RNA) where: Base-Base interactions energy: -287.523 where: short stacking energy: -135.041 Base-Backbone interact. energy: -0.021 local terms energy: -127.108632 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -43.376 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -397.922900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.922900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.958642 (E_RNA) where: Base-Base interactions energy: -270.143 where: short stacking energy: -116.532 Base-Backbone interact. energy: -0.113 local terms energy: -127.702321 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -35.600 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -394.216237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.216237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.426312 (E_RNA) where: Base-Base interactions energy: -278.427 where: short stacking energy: -111.196 Base-Backbone interact. energy: 0.455 local terms energy: -116.454387 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -385.178065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.178065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.342199 (E_RNA) where: Base-Base interactions energy: -261.050 where: short stacking energy: -107.146 Base-Backbone interact. energy: -0.133 local terms energy: -124.159479 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -27.343 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -341.069010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.069010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.286988 (E_RNA) where: Base-Base interactions energy: -243.021 where: short stacking energy: -101.205 Base-Backbone interact. energy: -0.504 local terms energy: -97.762522 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -457.705679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.705679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.969804 (E_RNA) where: Base-Base interactions energy: -324.530 where: short stacking energy: -133.921 Base-Backbone interact. energy: -0.160 local terms energy: -133.279578 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -454.183828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.183828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.215939 (E_RNA) where: Base-Base interactions energy: -301.845 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.192 local terms energy: -152.178860 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -41.697 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: 238 Temperature: 1.000000 Total energy: -427.513189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.513189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.636893 (E_RNA) where: Base-Base interactions energy: -300.972 where: short stacking energy: -129.021 Base-Backbone interact. energy: -0.876 local terms energy: -125.789361 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -416.603665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.603665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.818992 (E_RNA) where: Base-Base interactions energy: -285.155 where: short stacking energy: -118.033 Base-Backbone interact. energy: -0.029 local terms energy: -131.635051 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -35.614 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -427.118787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.118787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.387536 (E_RNA) where: Base-Base interactions energy: -297.245 where: short stacking energy: -129.503 Base-Backbone interact. energy: -2.429 local terms energy: -127.713417 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -35.147 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -403.856242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.856242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.037755 (E_RNA) where: Base-Base interactions energy: -287.539 where: short stacking energy: -120.042 Base-Backbone interact. energy: -0.783 local terms energy: -115.715464 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -30.921 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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -389.959648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.959648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.282312 (E_RNA) where: Base-Base interactions energy: -261.739 where: short stacking energy: -115.054 Base-Backbone interact. energy: 0.554 local terms energy: -129.097253 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -368.660062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.660062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.768512 (E_RNA) where: Base-Base interactions energy: -256.747 where: short stacking energy: -116.696 Base-Backbone interact. energy: -0.451 local terms energy: -111.570299 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -396.391603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.391603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.637580 (E_RNA) where: Base-Base interactions energy: -274.287 where: short stacking energy: -113.054 Base-Backbone interact. energy: -0.909 local terms energy: -121.440962 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -32.734 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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -318.060740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.060740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.309219 (E_RNA) where: Base-Base interactions energy: -220.966 where: short stacking energy: -89.614 Base-Backbone interact. energy: -0.198 local terms energy: -97.146024 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -451.207481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.207481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.296732 (E_RNA) where: Base-Base interactions energy: -310.800 where: short stacking energy: -122.731 Base-Backbone interact. energy: -0.286 local terms energy: -140.210373 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -470.195181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.195181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.269643 (E_RNA) where: Base-Base interactions energy: -323.329 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.704 local terms energy: -146.236811 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -422.916365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.916365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.226445 (E_RNA) where: Base-Base interactions energy: -293.673 where: short stacking energy: -124.193 Base-Backbone interact. energy: -0.052 local terms energy: -129.501102 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -35.455 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -428.712410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.712410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.712410 (E_RNA) where: Base-Base interactions energy: -298.982 where: short stacking energy: -120.079 Base-Backbone interact. energy: 1.066 local terms energy: -130.796241 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -34.076 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: 239 Temperature: 1.100000 Total energy: -426.385870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.385870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.385870 (E_RNA) where: Base-Base interactions energy: -290.248 where: short stacking energy: -133.189 Base-Backbone interact. energy: -0.310 local terms energy: -135.827498 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -39.608 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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -414.503953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.503953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.715368 (E_RNA) where: Base-Base interactions energy: -287.775 where: short stacking energy: -120.678 Base-Backbone interact. energy: -1.118 local terms energy: -125.822000 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -356.669724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.669724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786785 (E_RNA) where: Base-Base interactions energy: -242.990 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.253 local terms energy: -113.544027 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -389.563028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.563028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.763260 (E_RNA) where: Base-Base interactions energy: -262.362 where: short stacking energy: -108.305 Base-Backbone interact. energy: 0.694 local terms energy: -128.094772 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -355.955515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.955515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.555614 (E_RNA) where: Base-Base interactions energy: -245.848 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.098 local terms energy: -110.609259 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -313.532487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.532487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.604404 (E_RNA) where: Base-Base interactions energy: -210.797 where: short stacking energy: -90.420 Base-Backbone interact. energy: -0.447 local terms energy: -102.360351 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -21.945 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -471.454312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.454312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.565914 (E_RNA) where: Base-Base interactions energy: -322.620 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.020 local terms energy: -148.925719 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -46.189 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -441.263513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.263513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.415862 (E_RNA) where: Base-Base interactions energy: -301.246 where: short stacking energy: -131.341 Base-Backbone interact. energy: -0.299 local terms energy: -139.870469 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -37.626 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -431.535728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.535728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.353342 (E_RNA) where: Base-Base interactions energy: -304.742 where: short stacking energy: -129.818 Base-Backbone interact. energy: -0.267 local terms energy: -127.343712 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -33.268 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -426.862840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.862840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.907383 (E_RNA) where: Base-Base interactions energy: -289.490 where: short stacking energy: -128.071 Base-Backbone interact. energy: -0.130 local terms energy: -137.287772 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -417.101681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.101681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.231307 (E_RNA) where: Base-Base interactions energy: -279.380 where: short stacking energy: -119.705 Base-Backbone interact. energy: -0.177 local terms energy: -137.673897 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -405.631764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.631764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.681078 (E_RNA) where: Base-Base interactions energy: -290.408 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.613 local terms energy: -114.659961 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -29.890 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: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -388.294316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.294316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.445234 (E_RNA) where: Base-Base interactions energy: -268.558 where: short stacking energy: -113.132 Base-Backbone interact. energy: -0.085 local terms energy: -119.803053 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -28.805 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -372.988792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.988792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.352694 (E_RNA) where: Base-Base interactions energy: -246.700 where: short stacking energy: -120.060 Base-Backbone interact. energy: -0.553 local terms energy: -126.099920 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -35.865 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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -329.350197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.350197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.538100 (E_RNA) where: Base-Base interactions energy: -232.650 where: short stacking energy: -96.657 Base-Backbone interact. energy: -1.021 local terms energy: -95.866318 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -295.092431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.092431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.826225 (E_RNA) where: Base-Base interactions energy: -197.343 where: short stacking energy: -86.672 Base-Backbone interact. energy: 3.797 local terms energy: -102.280610 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -17.493 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: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -455.938703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.938703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.317683 (E_RNA) where: Base-Base interactions energy: -316.782 where: short stacking energy: -151.396 Base-Backbone interact. energy: -0.125 local terms energy: -139.410699 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -446.676278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.676278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.902045 (E_RNA) where: Base-Base interactions energy: -294.629 where: short stacking energy: -139.144 Base-Backbone interact. energy: -1.721 local terms energy: -150.551527 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -439.691313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.691313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.702544 (E_RNA) where: Base-Base interactions energy: -313.127 where: short stacking energy: -139.134 Base-Backbone interact. energy: -1.022 local terms energy: -125.552978 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -40.623 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -436.402564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.402564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.504068 (E_RNA) where: Base-Base interactions energy: -302.076 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.076 local terms energy: -134.351520 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -406.542584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.542584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.743193 (E_RNA) where: Base-Base interactions energy: -285.554 where: short stacking energy: -135.035 Base-Backbone interact. energy: -1.943 local terms energy: -119.246240 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -405.797176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.797176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.984903 (E_RNA) where: Base-Base interactions energy: -271.354 where: short stacking energy: -113.666 Base-Backbone interact. energy: -0.282 local terms energy: -134.349009 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -35.142 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -357.252524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.252524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.577522 (E_RNA) where: Base-Base interactions energy: -246.021 where: short stacking energy: -112.782 Base-Backbone interact. energy: 0.859 local terms energy: -112.415677 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -402.844556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.844556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.240687 (E_RNA) where: Base-Base interactions energy: -280.314 where: short stacking energy: -122.195 Base-Backbone interact. energy: 2.271 local terms energy: -125.197717 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -36.090 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -315.513843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.513843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.570882 (E_RNA) where: Base-Base interactions energy: -198.162 where: short stacking energy: -95.278 Base-Backbone interact. energy: 1.576 local terms energy: -118.984697 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -280.262692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.262692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.392239 (E_RNA) where: Base-Base interactions energy: -176.866 where: short stacking energy: -79.586 Base-Backbone interact. energy: 1.642 local terms energy: -105.168006 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -452.329899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.329899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.412156 (E_RNA) where: Base-Base interactions energy: -305.358 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.665 local terms energy: -146.388319 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -38.382 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -447.452091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.452091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.741331 (E_RNA) where: Base-Base interactions energy: -314.888 where: short stacking energy: -135.755 Base-Backbone interact. energy: -0.841 local terms energy: -132.012463 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -40.673 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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -445.744155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.744155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.904637 (E_RNA) where: Base-Base interactions energy: -299.976 where: short stacking energy: -135.174 Base-Backbone interact. energy: -0.261 local terms energy: -145.667889 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -433.367577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.367577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.587067 (E_RNA) where: Base-Base interactions energy: -297.911 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.095 local terms energy: -135.581351 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -414.854756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.854756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.026462 (E_RNA) where: Base-Base interactions energy: -296.683 where: short stacking energy: -134.256 Base-Backbone interact. energy: -0.007 local terms energy: -118.336246 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -38.510 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -407.545796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.545796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.598021 (E_RNA) where: Base-Base interactions energy: -277.499 where: short stacking energy: -126.964 Base-Backbone interact. energy: -1.314 local terms energy: -128.784855 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -410.698867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.698867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.922802 (E_RNA) where: Base-Base interactions energy: -279.162 where: short stacking energy: -116.153 Base-Backbone interact. energy: -0.103 local terms energy: -131.657918 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -33.586 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: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -352.779510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.779510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.811936 (E_RNA) where: Base-Base interactions energy: -240.226 where: short stacking energy: -104.787 Base-Backbone interact. energy: -0.120 local terms energy: -112.466529 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -304.546183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.546183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.865213 (E_RNA) where: Base-Base interactions energy: -193.486 where: short stacking energy: -97.918 Base-Backbone interact. energy: -1.149 local terms energy: -110.229412 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -288.044759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.044759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.151173 (E_RNA) where: Base-Base interactions energy: -191.397 where: short stacking energy: -82.845 Base-Backbone interact. energy: -0.523 local terms energy: -96.230756 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -456.168341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.168341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.309507 (E_RNA) where: Base-Base interactions energy: -309.880 where: short stacking energy: -145.763 Base-Backbone interact. energy: 3.926 local terms energy: -150.356132 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -46.154 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: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -447.260152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.260152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.445580 (E_RNA) where: Base-Base interactions energy: -304.221 where: short stacking energy: -132.093 Base-Backbone interact. energy: -0.504 local terms energy: -142.720127 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -450.059200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.059200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.223750 (E_RNA) where: Base-Base interactions energy: -309.315 where: short stacking energy: -146.840 Base-Backbone interact. energy: -0.610 local terms energy: -140.299084 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -449.562441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.562441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.690136 (E_RNA) where: Base-Base interactions energy: -307.702 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.063 local terms energy: -141.924865 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -420.119217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.119217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.199494 (E_RNA) where: Base-Base interactions energy: -287.886 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.143 local terms energy: -132.170481 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -423.070004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.070004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.070004 (E_RNA) where: Base-Base interactions energy: -288.535 where: short stacking energy: -125.457 Base-Backbone interact. energy: -0.779 local terms energy: -133.755703 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -34.647 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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -387.284487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.284487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.225489 (E_RNA) where: Base-Base interactions energy: -278.073 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.902 local terms energy: -109.249722 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -31.051 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: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -304.570075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.570075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.614610 (E_RNA) where: Base-Base interactions energy: -203.911 where: short stacking energy: -101.578 Base-Backbone interact. energy: -0.252 local terms energy: -100.451942 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -343.162548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.162548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.788752 (E_RNA) where: Base-Base interactions energy: -232.407 where: short stacking energy: -100.960 Base-Backbone interact. energy: -0.068 local terms energy: -111.313512 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -31.735 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -295.621303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.621303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.916125 (E_RNA) where: Base-Base interactions energy: -196.449 where: short stacking energy: -80.753 Base-Backbone interact. energy: -1.270 local terms energy: -98.197170 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -455.798374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.798374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.827310 (E_RNA) where: Base-Base interactions energy: -309.428 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.643 local terms energy: -145.755673 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -43.737 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: 244 Temperature: 0.950000 Total energy: -447.312188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.312188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.482799 (E_RNA) where: Base-Base interactions energy: -305.699 where: short stacking energy: -134.766 Base-Backbone interact. energy: -1.950 local terms energy: -139.834795 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -43.236 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -441.001809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.001809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.372103 (E_RNA) where: Base-Base interactions energy: -305.567 where: short stacking energy: -134.888 Base-Backbone interact. energy: 0.161 local terms energy: -135.965859 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -426.043790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.043790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.174952 (E_RNA) where: Base-Base interactions energy: -291.047 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.061 local terms energy: -135.067275 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -426.026780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.026780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.161465 (E_RNA) where: Base-Base interactions energy: -291.207 where: short stacking energy: -137.618 Base-Backbone interact. energy: -0.012 local terms energy: -134.943270 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -41.188 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: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -419.697972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.697972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.622816 (E_RNA) where: Base-Base interactions energy: -284.692 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.207 local terms energy: -135.723633 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -399.110453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.110453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.124944 (E_RNA) where: Base-Base interactions energy: -273.096 where: short stacking energy: -131.012 Base-Backbone interact. energy: 0.480 local terms energy: -126.508751 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -301.098021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.098021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.308008 (E_RNA) where: Base-Base interactions energy: -189.942 where: short stacking energy: -91.501 Base-Backbone interact. energy: 1.041 local terms energy: -112.407381 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -350.348162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.348162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.676208 (E_RNA) where: Base-Base interactions energy: -238.494 where: short stacking energy: -99.297 Base-Backbone interact. energy: -0.304 local terms energy: -111.877807 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -292.359747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.359747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.683151 (E_RNA) where: Base-Base interactions energy: -189.514 where: short stacking energy: -87.422 Base-Backbone interact. energy: 0.209 local terms energy: -103.378908 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -20.040 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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -459.196782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.196782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.313418 (E_RNA) where: Base-Base interactions energy: -312.283 where: short stacking energy: -134.837 Base-Backbone interact. energy: -0.479 local terms energy: -146.550983 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -447.936073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.936073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.064354 (E_RNA) where: Base-Base interactions energy: -306.836 where: short stacking energy: -135.221 Base-Backbone interact. energy: -0.201 local terms energy: -141.027955 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -450.226854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.226854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.718142 (E_RNA) where: Base-Base interactions energy: -299.534 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.641 local terms energy: -150.543165 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -45.356 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: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -416.956007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.956007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.243212 (E_RNA) where: Base-Base interactions energy: -282.857 where: short stacking energy: -126.477 Base-Backbone interact. energy: -0.363 local terms energy: -134.023761 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -431.345049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.345049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.415243 (E_RNA) where: Base-Base interactions energy: -297.527 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.069 local terms energy: -133.819411 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -408.889304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.889304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.894006 (E_RNA) where: Base-Base interactions energy: -283.276 where: short stacking energy: -117.611 Base-Backbone interact. energy: -0.030 local terms energy: -125.588458 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -32.850 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: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -408.525813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.525813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.530242 (E_RNA) where: Base-Base interactions energy: -270.628 where: short stacking energy: -122.023 Base-Backbone interact. energy: -0.063 local terms energy: -137.839820 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -38.069 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: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -394.475528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.475528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.569279 (E_RNA) where: Base-Base interactions energy: -270.149 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.915 local terms energy: -123.504432 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -279.310122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.310122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.738041 (E_RNA) where: Base-Base interactions energy: -187.907 where: short stacking energy: -83.312 Base-Backbone interact. energy: -0.162 local terms energy: -91.668975 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -292.112516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.112516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.258766 (E_RNA) where: Base-Base interactions energy: -188.381 where: short stacking energy: -87.001 Base-Backbone interact. energy: -0.151 local terms energy: -103.726364 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -459.562022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.562022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.597039 (E_RNA) where: Base-Base interactions energy: -319.959 where: short stacking energy: -137.247 Base-Backbone interact. energy: -1.303 local terms energy: -138.334237 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -37.935 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: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -448.274688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.274688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.288985 (E_RNA) where: Base-Base interactions energy: -307.850 where: short stacking energy: -137.780 Base-Backbone interact. energy: -0.547 local terms energy: -139.891745 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -33.895 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: 246 Temperature: 1.000000 Total energy: -432.232953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.232953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.336207 (E_RNA) where: Base-Base interactions energy: -288.985 where: short stacking energy: -128.439 Base-Backbone interact. energy: -0.040 local terms energy: -144.310952 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -407.425550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.425550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.647331 (E_RNA) where: Base-Base interactions energy: -288.679 where: short stacking energy: -135.945 Base-Backbone interact. energy: -0.039 local terms energy: -118.929526 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -412.834010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.834010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.609535 (E_RNA) where: Base-Base interactions energy: -279.138 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.086 local terms energy: -134.385948 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -406.860179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.860179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.062793 (E_RNA) where: Base-Base interactions energy: -280.839 where: short stacking energy: -123.076 Base-Backbone interact. energy: -0.125 local terms energy: -126.098586 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -34.869 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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -406.301337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.301337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.454820 (E_RNA) where: Base-Base interactions energy: -272.507 where: short stacking energy: -116.548 Base-Backbone interact. energy: -0.344 local terms energy: -133.602972 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -34.510 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: 246 Temperature: 1.250000 Total energy: -401.413273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.413273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.517369 (E_RNA) where: Base-Base interactions energy: -274.232 where: short stacking energy: -120.257 Base-Backbone interact. energy: 0.371 local terms energy: -127.656846 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -302.972730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.972730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.016942 (E_RNA) where: Base-Base interactions energy: -199.363 where: short stacking energy: -94.263 Base-Backbone interact. energy: -0.110 local terms energy: -103.544275 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -275.511019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.511019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.650157 (E_RNA) where: Base-Base interactions energy: -171.837 where: short stacking energy: -77.923 Base-Backbone interact. energy: -0.212 local terms energy: -104.601569 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -451.477921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.477921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.616520 (E_RNA) where: Base-Base interactions energy: -308.981 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.737 local terms energy: -141.899342 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -38.882 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: 247 Temperature: 0.950000 Total energy: -445.059833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.059833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.561767 (E_RNA) where: Base-Base interactions energy: -305.977 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.265 local terms energy: -139.319612 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -42.277 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: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -444.037576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.037576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.209824 (E_RNA) where: Base-Base interactions energy: -315.121 where: short stacking energy: -116.030 Base-Backbone interact. energy: 0.228 local terms energy: -129.316429 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -435.031467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.031467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.106787 (E_RNA) where: Base-Base interactions energy: -306.009 where: short stacking energy: -139.381 Base-Backbone interact. energy: -1.045 local terms energy: -128.052599 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -41.651 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: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -411.285210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.285210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.334833 (E_RNA) where: Base-Base interactions energy: -278.631 where: short stacking energy: -125.766 Base-Backbone interact. energy: -0.306 local terms energy: -132.397969 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -32.297 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: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -419.559735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.559735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.819527 (E_RNA) where: Base-Base interactions energy: -284.844 where: short stacking energy: -121.167 Base-Backbone interact. energy: -0.872 local terms energy: -134.104269 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -390.115421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.115421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.044119 (E_RNA) where: Base-Base interactions energy: -277.413 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.009 local terms energy: -114.621808 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -390.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.349408 (E_RNA) where: Base-Base interactions energy: -263.858 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.914 local terms energy: -125.577992 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -33.871 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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -293.825447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.825447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.072049 (E_RNA) where: Base-Base interactions energy: -192.408 where: short stacking energy: -78.423 Base-Backbone interact. energy: -1.001 local terms energy: -100.663277 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -295.572724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.572724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.692850 (E_RNA) where: Base-Base interactions energy: -209.054 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.036 local terms energy: -86.602923 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -453.893016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.893016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.927888 (E_RNA) where: Base-Base interactions energy: -309.843 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.593 local terms energy: -143.491661 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -41.205 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -441.013543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.013543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.041895 (E_RNA) where: Base-Base interactions energy: -299.273 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.249 local terms energy: -141.520251 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -38.225 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -444.571016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.571016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.986881 (E_RNA) where: Base-Base interactions energy: -316.028 where: short stacking energy: -122.348 Base-Backbone interact. energy: -0.483 local terms energy: -128.476009 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -34.642 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -440.700616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.700616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.089486 (E_RNA) where: Base-Base interactions energy: -306.022 where: short stacking energy: -132.362 Base-Backbone interact. energy: 1.178 local terms energy: -136.245151 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -38.470 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -413.797081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.797081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.130120 (E_RNA) where: Base-Base interactions energy: -289.304 where: short stacking energy: -109.593 Base-Backbone interact. energy: -0.139 local terms energy: -124.687308 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -30.903 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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -434.366160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.366160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.552194 (E_RNA) where: Base-Base interactions energy: -298.585 where: short stacking energy: -133.639 Base-Backbone interact. energy: 2.052 local terms energy: -138.018706 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -38.864 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: 248 Temperature: 1.200000 Total energy: -414.658692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.658692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.102217 (E_RNA) where: Base-Base interactions energy: -291.386 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.608 local terms energy: -123.108584 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -391.213703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.213703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.524456 (E_RNA) where: Base-Base interactions energy: -264.171 where: short stacking energy: -106.914 Base-Backbone interact. energy: -1.149 local terms energy: -126.204201 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -35.997 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -296.744641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.744641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.133719 (E_RNA) where: Base-Base interactions energy: -203.640 where: short stacking energy: -100.972 Base-Backbone interact. energy: -0.151 local terms energy: -93.342737 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -20.135 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -347.913364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.913364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.284320 (E_RNA) where: Base-Base interactions energy: -236.059 where: short stacking energy: -101.762 Base-Backbone interact. energy: -0.110 local terms energy: -112.115927 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -451.859313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.859313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.974910 (E_RNA) where: Base-Base interactions energy: -303.370 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.450 local terms energy: -148.155711 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -457.126909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.126909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.177512 (E_RNA) where: Base-Base interactions energy: -323.017 where: short stacking energy: -137.188 Base-Backbone interact. energy: -0.383 local terms energy: -133.776916 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -38.125 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: 249 Temperature: 1.000000 Total energy: -437.675837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.675837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.954264 (E_RNA) where: Base-Base interactions energy: -295.861 where: short stacking energy: -141.794 Base-Backbone interact. energy: -1.237 local terms energy: -140.855985 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -439.945925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.945925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.039588 (E_RNA) where: Base-Base interactions energy: -299.026 where: short stacking energy: -138.140 Base-Backbone interact. energy: -0.069 local terms energy: -140.944145 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -423.210262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.210262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.330562 (E_RNA) where: Base-Base interactions energy: -291.135 where: short stacking energy: -123.769 Base-Backbone interact. energy: -0.058 local terms energy: -132.137722 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -401.749033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.749033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.830136 (E_RNA) where: Base-Base interactions energy: -276.709 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.631 local terms energy: -124.490528 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -374.216535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.216535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.341171 (E_RNA) where: Base-Base interactions energy: -274.624 where: short stacking energy: -112.120 Base-Backbone interact. energy: -0.030 local terms energy: -99.686991 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -372.080319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.080319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.257054 (E_RNA) where: Base-Base interactions energy: -261.645 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.152 local terms energy: -110.459881 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.065 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: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -310.908759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.908759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.197443 (E_RNA) where: Base-Base interactions energy: -225.040 where: short stacking energy: -110.704 Base-Backbone interact. energy: 0.063 local terms energy: -86.220718 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -376.559543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.559543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.731314 (E_RNA) where: Base-Base interactions energy: -269.336 where: short stacking energy: -118.226 Base-Backbone interact. energy: 1.698 local terms energy: -109.093959 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -31.250 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: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -460.128440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.128440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.268203 (E_RNA) where: Base-Base interactions energy: -317.803 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.043 local terms energy: -142.422166 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -454.549704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.549704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.708523 (E_RNA) where: Base-Base interactions energy: -312.339 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.038 local terms energy: -142.330967 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -428.771712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.771712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.813112 (E_RNA) where: Base-Base interactions energy: -296.880 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.132 local terms energy: -131.801104 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -435.105185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.105185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.467173 (E_RNA) where: Base-Base interactions energy: -295.774 where: short stacking energy: -132.840 Base-Backbone interact. energy: -0.037 local terms energy: -139.655806 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -37.548 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: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -425.121010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.121010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.557722 (E_RNA) where: Base-Base interactions energy: -293.388 where: short stacking energy: -128.167 Base-Backbone interact. energy: -1.234 local terms energy: -130.935342 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -34.454 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -394.523418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.523418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.871060 (E_RNA) where: Base-Base interactions energy: -273.757 where: short stacking energy: -119.376 Base-Backbone interact. energy: -2.074 local terms energy: -119.039840 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -30.758 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -404.128523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.128523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.218666 (E_RNA) where: Base-Base interactions energy: -276.269 where: short stacking energy: -124.212 Base-Backbone interact. energy: -0.196 local terms energy: -127.753373 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -391.520191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.520191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.690022 (E_RNA) where: Base-Base interactions energy: -276.449 where: short stacking energy: -124.847 Base-Backbone interact. energy: -0.664 local terms energy: -114.576666 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -35.097 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -388.340670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.340670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.370791 (E_RNA) where: Base-Base interactions energy: -261.958 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.830 local terms energy: -125.582458 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -297.103112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.103112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.329358 (E_RNA) where: Base-Base interactions energy: -199.486 where: short stacking energy: -91.699 Base-Backbone interact. energy: -0.821 local terms energy: -97.021526 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -454.264217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.264217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.337583 (E_RNA) where: Base-Base interactions energy: -311.576 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.689 local terms energy: -142.072692 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -442.565456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.565456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.717800 (E_RNA) where: Base-Base interactions energy: -312.397 where: short stacking energy: -130.557 Base-Backbone interact. energy: -0.056 local terms energy: -130.264452 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -30.631 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -438.998175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.998175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.099450 (E_RNA) where: Base-Base interactions energy: -304.387 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.109 local terms energy: -134.603518 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -436.147959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.147959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.209387 (E_RNA) where: Base-Base interactions energy: -299.170 where: short stacking energy: -121.040 Base-Backbone interact. energy: 0.756 local terms energy: -137.795210 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -34.681 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -419.339833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.339833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.371650 (E_RNA) where: Base-Base interactions energy: -279.344 where: short stacking energy: -115.168 Base-Backbone interact. energy: 0.781 local terms energy: -140.808703 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -406.466681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.466681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.968239 (E_RNA) where: Base-Base interactions energy: -280.472 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.337 local terms energy: -126.159517 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -37.701 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -409.517350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.517350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.612822 (E_RNA) where: Base-Base interactions energy: -283.156 where: short stacking energy: -129.219 Base-Backbone interact. energy: -0.106 local terms energy: -126.351473 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -36.371 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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -391.764050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.764050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.959045 (E_RNA) where: Base-Base interactions energy: -269.993 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.230 local terms energy: -121.735456 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -35.300 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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -376.652238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.652238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.739812 (E_RNA) where: Base-Base interactions energy: -266.923 where: short stacking energy: -119.482 Base-Backbone interact. energy: -0.021 local terms energy: -109.795771 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -309.833337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.833337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.022866 (E_RNA) where: Base-Base interactions energy: -205.560 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.139 local terms energy: -104.324074 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -22.561 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: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -453.726291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.726291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.754672 (E_RNA) where: Base-Base interactions energy: -323.183 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.379 local terms energy: -130.192066 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -33.649 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: 252 Temperature: 0.950000 Total energy: -453.433646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.433646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.491419 (E_RNA) where: Base-Base interactions energy: -306.714 where: short stacking energy: -135.685 Base-Backbone interact. energy: -0.673 local terms energy: -146.104962 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -39.168 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -438.086652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.086652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.086652 (E_RNA) where: Base-Base interactions energy: -306.036 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.115 local terms energy: -131.936486 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -35.424 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -439.479200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.479200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.667251 (E_RNA) where: Base-Base interactions energy: -298.663 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.344 local terms energy: -140.659941 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -420.525156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.525156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.678571 (E_RNA) where: Base-Base interactions energy: -296.098 where: short stacking energy: -133.855 Base-Backbone interact. energy: -0.906 local terms energy: -123.674826 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -415.749040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.749040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.535886 (E_RNA) where: Base-Base interactions energy: -294.022 where: short stacking energy: -125.271 Base-Backbone interact. energy: -0.213 local terms energy: -122.301282 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -404.763586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.763586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862585 (E_RNA) where: Base-Base interactions energy: -280.238 where: short stacking energy: -123.216 Base-Backbone interact. energy: -0.046 local terms energy: -124.578756 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -37.964 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: 252 Temperature: 1.250000 Total energy: -381.581414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.581414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.759015 (E_RNA) where: Base-Base interactions energy: -271.783 where: short stacking energy: -113.565 Base-Backbone interact. energy: -0.262 local terms energy: -109.714072 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -31.110 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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -298.804230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.804230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.075563 (E_RNA) where: Base-Base interactions energy: -196.413 where: short stacking energy: -94.100 Base-Backbone interact. energy: 0.141 local terms energy: -102.803198 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -346.554078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.554078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.712039 (E_RNA) where: Base-Base interactions energy: -242.144 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.135 local terms energy: -104.433364 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -451.052059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.052059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.052059 (E_RNA) where: Base-Base interactions energy: -315.098 where: short stacking energy: -134.165 Base-Backbone interact. energy: -0.190 local terms energy: -135.763950 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -445.799920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.799920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.819257 (E_RNA) where: Base-Base interactions energy: -306.760 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.049 local terms energy: -139.010637 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -436.372723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.372723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.256475 (E_RNA) where: Base-Base interactions energy: -304.779 where: short stacking energy: -127.522 Base-Backbone interact. energy: -0.257 local terms energy: -132.221105 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -434.804859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.804859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.159462 (E_RNA) where: Base-Base interactions energy: -304.962 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.006 local terms energy: -130.191444 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -40.268 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: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -433.557004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.557004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.748691 (E_RNA) where: Base-Base interactions energy: -298.422 where: short stacking energy: -126.065 Base-Backbone interact. energy: -0.001 local terms energy: -135.325465 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -37.957 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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -419.841996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.841996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.032290 (E_RNA) where: Base-Base interactions energy: -296.651 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.817 local terms energy: -122.564382 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -36.790 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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -405.792989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.792989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.897433 (E_RNA) where: Base-Base interactions energy: -277.792 where: short stacking energy: -118.685 Base-Backbone interact. energy: 0.165 local terms energy: -128.270832 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -322.573984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.573984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.776643 (E_RNA) where: Base-Base interactions energy: -227.510 where: short stacking energy: -107.928 Base-Backbone interact. energy: -0.099 local terms energy: -95.167851 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -303.926011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.926011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.350501 (E_RNA) where: Base-Base interactions energy: -198.372 where: short stacking energy: -97.567 Base-Backbone interact. energy: 0.101 local terms energy: -106.079416 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -22.761 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -317.225114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.225114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.369208 (E_RNA) where: Base-Base interactions energy: -226.035 where: short stacking energy: -92.354 Base-Backbone interact. energy: -0.253 local terms energy: -91.081670 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -453.657572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.657572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.670655 (E_RNA) where: Base-Base interactions energy: -316.766 where: short stacking energy: -127.009 Base-Backbone interact. energy: 0.694 local terms energy: -137.599320 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -40.228 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: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -447.898930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.898930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.301080 (E_RNA) where: Base-Base interactions energy: -315.850 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.043 local terms energy: -132.408350 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -449.099390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.099390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.480017 (E_RNA) where: Base-Base interactions energy: -310.340 where: short stacking energy: -133.710 Base-Backbone interact. energy: -0.542 local terms energy: -138.598500 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -438.897374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.897374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.901622 (E_RNA) where: Base-Base interactions energy: -298.901 where: short stacking energy: -138.774 Base-Backbone interact. energy: -0.447 local terms energy: -139.553851 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -41.518 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -429.208257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.208257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.213368 (E_RNA) where: Base-Base interactions energy: -288.087 where: short stacking energy: -127.387 Base-Backbone interact. energy: -0.105 local terms energy: -141.021702 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -415.354421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.354421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.920161 (E_RNA) where: Base-Base interactions energy: -278.726 where: short stacking energy: -130.062 Base-Backbone interact. energy: -0.479 local terms energy: -136.715664 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -42.475 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: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -377.866628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.866628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.947129 (E_RNA) where: Base-Base interactions energy: -268.589 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.263 local terms energy: -109.095567 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -316.345033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.345033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.479838 (E_RNA) where: Base-Base interactions energy: -222.970 where: short stacking energy: -89.646 Base-Backbone interact. energy: 0.870 local terms energy: -94.380369 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -21.833 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -323.354540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.354540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.399340 (E_RNA) where: Base-Base interactions energy: -222.667 where: short stacking energy: -97.665 Base-Backbone interact. energy: -0.447 local terms energy: -100.285041 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -294.571899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.571899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.665025 (E_RNA) where: Base-Base interactions energy: -186.851 where: short stacking energy: -90.359 Base-Backbone interact. energy: -0.097 local terms energy: -107.716251 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -17.104 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -460.992969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.992969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.048296 (E_RNA) where: Base-Base interactions energy: -312.422 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.052 local terms energy: -148.574508 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -40.907 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -450.794093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.794093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.010390 (E_RNA) where: Base-Base interactions energy: -313.339 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.287 local terms energy: -137.384298 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -40.113 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -437.665862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.665862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.736370 (E_RNA) where: Base-Base interactions energy: -311.309 where: short stacking energy: -127.343 Base-Backbone interact. energy: -0.161 local terms energy: -126.266351 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -429.072963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.072963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.155513 (E_RNA) where: Base-Base interactions energy: -289.118 where: short stacking energy: -142.684 Base-Backbone interact. energy: -0.052 local terms energy: -139.986106 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -414.340748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.340748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.477523 (E_RNA) where: Base-Base interactions energy: -283.577 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.713 local terms energy: -130.187436 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -419.046794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.046794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.131172 (E_RNA) where: Base-Base interactions energy: -296.585 where: short stacking energy: -128.839 Base-Backbone interact. energy: 0.969 local terms energy: -123.515009 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -350.366875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.366875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.432019 (E_RNA) where: Base-Base interactions energy: -248.357 where: short stacking energy: -114.912 Base-Backbone interact. energy: -0.338 local terms energy: -101.736327 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -313.097528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.097528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.125498 (E_RNA) where: Base-Base interactions energy: -201.797 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.398 local terms energy: -110.930286 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -327.315047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.315047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.810738 (E_RNA) where: Base-Base interactions energy: -208.796 where: short stacking energy: -94.380 Base-Backbone interact. energy: 0.559 local terms energy: -119.574046 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -26.901 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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -294.818383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.818383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.035807 (E_RNA) where: Base-Base interactions energy: -203.283 where: short stacking energy: -82.704 Base-Backbone interact. energy: -0.134 local terms energy: -91.618333 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -18.404 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: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -452.440763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.440763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.926039 (E_RNA) where: Base-Base interactions energy: -311.741 where: short stacking energy: -126.909 Base-Backbone interact. energy: -0.190 local terms energy: -140.994603 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -30.401 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: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -453.736447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.736447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.787576 (E_RNA) where: Base-Base interactions energy: -305.487 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.050 local terms energy: -148.250071 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -46.446 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -434.092695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.092695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.149080 (E_RNA) where: Base-Base interactions energy: -302.215 where: short stacking energy: -130.315 Base-Backbone interact. energy: -0.041 local terms energy: -131.893397 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -36.802 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: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -426.060066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.060066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.182301 (E_RNA) where: Base-Base interactions energy: -286.116 where: short stacking energy: -140.140 Base-Backbone interact. energy: -1.361 local terms energy: -138.705565 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -421.662195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.662195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.733819 (E_RNA) where: Base-Base interactions energy: -293.638 where: short stacking energy: -124.866 Base-Backbone interact. energy: -0.128 local terms energy: -127.967900 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -410.498728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.498728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.530866 (E_RNA) where: Base-Base interactions energy: -289.897 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.434 local terms energy: -120.199131 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -35.896 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: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -339.900832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.900832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.189438 (E_RNA) where: Base-Base interactions energy: -231.981 where: short stacking energy: -95.412 Base-Backbone interact. energy: 3.250 local terms energy: -111.458128 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -23.053 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -296.227863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.227863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.227863 (E_RNA) where: Base-Base interactions energy: -194.386 where: short stacking energy: -82.226 Base-Backbone interact. energy: -0.225 local terms energy: -101.616646 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -309.453672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.453672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.725729 (E_RNA) where: Base-Base interactions energy: -210.955 where: short stacking energy: -79.651 Base-Backbone interact. energy: -0.397 local terms energy: -98.373013 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -18.618 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: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -335.540257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.540257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.684619 (E_RNA) where: Base-Base interactions energy: -229.656 where: short stacking energy: -99.480 Base-Backbone interact. energy: -0.497 local terms energy: -105.531494 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -462.119899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.119899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.146090 (E_RNA) where: Base-Base interactions energy: -320.063 where: short stacking energy: -128.880 Base-Backbone interact. energy: -0.643 local terms energy: -141.439560 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -447.192482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.192482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.209394 (E_RNA) where: Base-Base interactions energy: -300.189 where: short stacking energy: -136.232 Base-Backbone interact. energy: -0.290 local terms energy: -146.729823 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -421.619662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.619662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.656414 (E_RNA) where: Base-Base interactions energy: -288.161 where: short stacking energy: -124.607 Base-Backbone interact. energy: -0.085 local terms energy: -133.410853 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -429.987584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.987584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.221735 (E_RNA) where: Base-Base interactions energy: -288.192 where: short stacking energy: -123.400 Base-Backbone interact. energy: -0.058 local terms energy: -141.971995 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -425.502715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.502715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.585149 (E_RNA) where: Base-Base interactions energy: -287.300 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.045 local terms energy: -138.239407 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -42.076 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -411.961323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.961323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.217414 (E_RNA) where: Base-Base interactions energy: -286.442 where: short stacking energy: -121.748 Base-Backbone interact. energy: -0.004 local terms energy: -125.771124 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -319.830538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.830538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.886517 (E_RNA) where: Base-Base interactions energy: -202.911 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.098 local terms energy: -116.877251 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -316.489368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.489368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.688121 (E_RNA) where: Base-Base interactions energy: -204.115 where: short stacking energy: -87.189 Base-Backbone interact. energy: -0.305 local terms energy: -112.268604 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -298.071806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.071806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.242740 (E_RNA) where: Base-Base interactions energy: -197.893 where: short stacking energy: -96.118 Base-Backbone interact. energy: -0.762 local terms energy: -99.587508 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -22.270 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: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -343.949956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.949956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.502702 (E_RNA) where: Base-Base interactions energy: -229.688 where: short stacking energy: -102.786 Base-Backbone interact. energy: -0.264 local terms energy: -114.551167 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -464.727844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.727844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.933310 (E_RNA) where: Base-Base interactions energy: -319.188 where: short stacking energy: -145.630 Base-Backbone interact. energy: -0.001 local terms energy: -145.743583 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -446.854462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.854462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.854462 (E_RNA) where: Base-Base interactions energy: -320.882 where: short stacking energy: -129.369 Base-Backbone interact. energy: -0.817 local terms energy: -125.155108 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -35.681 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: 258 Temperature: 1.000000 Total energy: -439.566956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.566956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.682636 (E_RNA) where: Base-Base interactions energy: -316.643 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.409 local terms energy: -122.630933 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -36.320 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -410.855676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.855676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.925159 (E_RNA) where: Base-Base interactions energy: -279.174 where: short stacking energy: -126.979 Base-Backbone interact. energy: -0.271 local terms energy: -131.480023 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -35.092 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -424.463490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.463490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.690036 (E_RNA) where: Base-Base interactions energy: -293.298 where: short stacking energy: -129.687 Base-Backbone interact. energy: 0.515 local terms energy: -131.907265 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -39.420 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: 258 Temperature: 1.150000 Total energy: -407.163833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.163833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.173179 (E_RNA) where: Base-Base interactions energy: -288.233 where: short stacking energy: -131.793 Base-Backbone interact. energy: -0.872 local terms energy: -118.067715 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -35.198 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: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -317.910940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.910940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.973572 (E_RNA) where: Base-Base interactions energy: -205.703 where: short stacking energy: -103.470 Base-Backbone interact. energy: -0.202 local terms energy: -112.068627 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -322.932524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.932524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.271848 (E_RNA) where: Base-Base interactions energy: -208.296 where: short stacking energy: -99.981 Base-Backbone interact. energy: -0.209 local terms energy: -114.766617 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -307.251166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.251166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.501463 (E_RNA) where: Base-Base interactions energy: -191.415 where: short stacking energy: -85.495 Base-Backbone interact. energy: -2.430 local terms energy: -113.656360 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -23.607 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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -300.068323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.068323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.453154 (E_RNA) where: Base-Base interactions energy: -185.249 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.165 local terms energy: -115.039112 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -20.600 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: 259 Temperature: 0.900000 Total energy: -455.532618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.532618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.697269 (E_RNA) where: Base-Base interactions energy: -307.489 where: short stacking energy: -134.470 Base-Backbone interact. energy: -0.136 local terms energy: -148.072705 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -42.140 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: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -447.887810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.887810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.934010 (E_RNA) where: Base-Base interactions energy: -314.922 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.186 local terms energy: -132.825956 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -40.756 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: 259 Temperature: 1.000000 Total energy: -444.614477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.614477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.932530 (E_RNA) where: Base-Base interactions energy: -313.129 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.207 local terms energy: -131.595820 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -34.454 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -435.519221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.519221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.639994 (E_RNA) where: Base-Base interactions energy: -300.010 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.727 local terms energy: -134.902300 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -412.015931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.015931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.094711 (E_RNA) where: Base-Base interactions energy: -294.446 where: short stacking energy: -113.392 Base-Backbone interact. energy: -0.725 local terms energy: -116.923330 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -417.616794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.616794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.800042 (E_RNA) where: Base-Base interactions energy: -291.657 where: short stacking energy: -124.415 Base-Backbone interact. energy: -0.595 local terms energy: -125.547967 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -34.135 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -328.610674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.610674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.721651 (E_RNA) where: Base-Base interactions energy: -210.720 where: short stacking energy: -114.733 Base-Backbone interact. energy: -0.217 local terms energy: -117.784677 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -25.047 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -320.889912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.889912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.963588 (E_RNA) where: Base-Base interactions energy: -220.604 where: short stacking energy: -100.695 Base-Backbone interact. energy: -0.412 local terms energy: -99.946971 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -23.730 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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -310.224372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.224372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.436584 (E_RNA) where: Base-Base interactions energy: -205.670 where: short stacking energy: -99.749 Base-Backbone interact. energy: -0.133 local terms energy: -104.632943 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -18.483 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -298.983257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.983257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.073711 (E_RNA) where: Base-Base interactions energy: -196.023 where: short stacking energy: -84.873 Base-Backbone interact. energy: 0.182 local terms energy: -103.232775 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -20.132 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: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -460.930169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.930169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.015407 (E_RNA) where: Base-Base interactions energy: -315.318 where: short stacking energy: -136.064 Base-Backbone interact. energy: -0.719 local terms energy: -144.978577 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -34.292 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -434.265939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.265939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.350233 (E_RNA) where: Base-Base interactions energy: -288.052 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.162 local terms energy: -146.136647 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -442.796809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.796809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.827743 (E_RNA) where: Base-Base interactions energy: -307.295 where: short stacking energy: -128.798 Base-Backbone interact. energy: -0.232 local terms energy: -135.300732 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -36.553 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -426.964358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.964358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.107070 (E_RNA) where: Base-Base interactions energy: -291.779 where: short stacking energy: -140.803 Base-Backbone interact. energy: -2.178 local terms energy: -133.150552 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -39.950 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -430.787946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.787946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.867750 (E_RNA) where: Base-Base interactions energy: -294.012 where: short stacking energy: -108.475 Base-Backbone interact. energy: -1.158 local terms energy: -135.697184 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -413.772257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.772257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.154106 (E_RNA) where: Base-Base interactions energy: -280.952 where: short stacking energy: -119.070 Base-Backbone interact. energy: -1.808 local terms energy: -131.394108 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -355.335384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.335384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.405475 (E_RNA) where: Base-Base interactions energy: -242.361 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.632 local terms energy: -112.412425 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -28.581 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: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -335.697665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.697665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.750586 (E_RNA) where: Base-Base interactions energy: -233.506 where: short stacking energy: -105.082 Base-Backbone interact. energy: -0.219 local terms energy: -102.025565 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -19.296 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -329.357883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.357883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.617985 (E_RNA) where: Base-Base interactions energy: -213.443 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.175 local terms energy: -116.000004 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -278.201422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.201422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.871305 (E_RNA) where: Base-Base interactions energy: -182.453 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.135 local terms energy: -96.283152 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -12.162 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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -471.337129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.337129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.407029 (E_RNA) where: Base-Base interactions energy: -319.438 where: short stacking energy: -136.470 Base-Backbone interact. energy: -1.473 local terms energy: -150.495802 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -38.833 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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -450.598221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.598221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.695007 (E_RNA) where: Base-Base interactions energy: -300.642 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.016 local terms energy: -150.037313 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -42.965 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -442.509248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.509248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.105898 (E_RNA) where: Base-Base interactions energy: -308.295 where: short stacking energy: -130.357 Base-Backbone interact. energy: -0.069 local terms energy: -134.741816 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -438.145839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.145839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.255066 (E_RNA) where: Base-Base interactions energy: -297.216 where: short stacking energy: -138.684 Base-Backbone interact. energy: 0.168 local terms energy: -141.207470 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -412.253060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.253060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.635096 (E_RNA) where: Base-Base interactions energy: -280.224 where: short stacking energy: -143.236 Base-Backbone interact. energy: 1.406 local terms energy: -133.817292 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -42.920 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: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -388.682531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.682531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.682531 (E_RNA) where: Base-Base interactions energy: -264.110 where: short stacking energy: -124.652 Base-Backbone interact. energy: -0.298 local terms energy: -124.274704 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -418.272357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.272357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.290655 (E_RNA) where: Base-Base interactions energy: -291.315 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.912 local terms energy: -126.063310 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -37.404 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: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -314.721618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.721618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.799638 (E_RNA) where: Base-Base interactions energy: -205.674 where: short stacking energy: -96.101 Base-Backbone interact. energy: -0.076 local terms energy: -109.049408 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -289.732306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.732306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.986459 (E_RNA) where: Base-Base interactions energy: -189.120 where: short stacking energy: -85.910 Base-Backbone interact. energy: -0.145 local terms energy: -100.721858 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -304.603347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.603347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.844448 (E_RNA) where: Base-Base interactions energy: -197.582 where: short stacking energy: -97.619 Base-Backbone interact. energy: -0.516 local terms energy: -106.746629 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -449.565495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.565495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.812083 (E_RNA) where: Base-Base interactions energy: -303.169 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.460 local terms energy: -146.183834 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -38.549 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -457.080580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.080580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.157587 (E_RNA) where: Base-Base interactions energy: -317.349 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.361 local terms energy: -139.446810 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -41.574 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: 262 Temperature: 1.000000 Total energy: -437.078178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.078178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.291767 (E_RNA) where: Base-Base interactions energy: -297.374 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.025 local terms energy: -139.892559 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -424.140675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.140675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.176996 (E_RNA) where: Base-Base interactions energy: -294.314 where: short stacking energy: -129.862 Base-Backbone interact. energy: -0.103 local terms energy: -129.759472 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -384.932446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.932446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.016904 (E_RNA) where: Base-Base interactions energy: -265.480 where: short stacking energy: -112.745 Base-Backbone interact. energy: -0.021 local terms energy: -119.516342 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -398.331196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.331196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.336077 (E_RNA) where: Base-Base interactions energy: -265.525 where: short stacking energy: -112.070 Base-Backbone interact. energy: 3.114 local terms energy: -135.924460 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -37.323 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -398.876772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.876772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.003930 (E_RNA) where: Base-Base interactions energy: -282.471 where: short stacking energy: -106.540 Base-Backbone interact. energy: -1.698 local terms energy: -114.834332 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -347.989054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.989054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.138170 (E_RNA) where: Base-Base interactions energy: -230.484 where: short stacking energy: -103.977 Base-Backbone interact. energy: -0.321 local terms energy: -117.333487 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -306.626382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.626382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.170628 (E_RNA) where: Base-Base interactions energy: -194.500 where: short stacking energy: -85.625 Base-Backbone interact. energy: -0.100 local terms energy: -112.570541 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -289.772879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.772879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.879561 (E_RNA) where: Base-Base interactions energy: -188.735 where: short stacking energy: -80.875 Base-Backbone interact. energy: -0.190 local terms energy: -100.953585 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -13.131 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -454.691848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.691848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.939937 (E_RNA) where: Base-Base interactions energy: -308.559 where: short stacking energy: -138.178 Base-Backbone interact. energy: 0.203 local terms energy: -146.583939 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -444.814894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.814894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.829186 (E_RNA) where: Base-Base interactions energy: -303.969 where: short stacking energy: -129.270 Base-Backbone interact. energy: -0.100 local terms energy: -140.759880 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -39.259 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: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -440.666247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.666247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.020821 (E_RNA) where: Base-Base interactions energy: -293.765 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.127 local terms energy: -147.128582 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -39.584 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: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -418.129678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.129678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.154090 (E_RNA) where: Base-Base interactions energy: -287.454 where: short stacking energy: -123.551 Base-Backbone interact. energy: -0.692 local terms energy: -130.008133 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -33.086 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: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -408.608396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.608396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.892978 (E_RNA) where: Base-Base interactions energy: -286.266 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.073 local terms energy: -122.554324 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -41.253 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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -411.062386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.062386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.094538 (E_RNA) where: Base-Base interactions energy: -296.147 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.348 local terms energy: -114.599634 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -28.722 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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -400.374503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.374503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.633211 (E_RNA) where: Base-Base interactions energy: -270.605 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.158 local terms energy: -129.870679 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -321.530935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.530935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.649594 (E_RNA) where: Base-Base interactions energy: -215.563 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.780 local terms energy: -105.306015 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -312.693916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.693916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.208490 (E_RNA) where: Base-Base interactions energy: -209.704 where: short stacking energy: -92.817 Base-Backbone interact. energy: -0.183 local terms energy: -103.321677 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -24.423 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -318.434301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.434301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.534496 (E_RNA) where: Base-Base interactions energy: -221.008 where: short stacking energy: -85.493 Base-Backbone interact. energy: -0.906 local terms energy: -96.621029 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -458.173666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.173666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.173666 (E_RNA) where: Base-Base interactions energy: -317.204 where: short stacking energy: -136.491 Base-Backbone interact. energy: -1.861 local terms energy: -139.108211 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -454.650696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.650696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.712633 (E_RNA) where: Base-Base interactions energy: -309.345 where: short stacking energy: -132.444 Base-Backbone interact. energy: -0.648 local terms energy: -144.720587 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -40.342 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -436.395679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.395679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.431596 (E_RNA) where: Base-Base interactions energy: -302.294 where: short stacking energy: -140.639 Base-Backbone interact. energy: -1.113 local terms energy: -133.024169 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -44.817 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: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -417.233281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.233281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.364053 (E_RNA) where: Base-Base interactions energy: -297.838 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.354 local terms energy: -119.171530 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -36.242 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -423.574120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.574120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.789375 (E_RNA) where: Base-Base interactions energy: -285.170 where: short stacking energy: -127.075 Base-Backbone interact. energy: -0.102 local terms energy: -138.517238 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -37.403 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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -407.374000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.374000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.402061 (E_RNA) where: Base-Base interactions energy: -271.584 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.522 local terms energy: -135.296787 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -34.341 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -396.592508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.592508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.746840 (E_RNA) where: Base-Base interactions energy: -282.875 where: short stacking energy: -124.974 Base-Backbone interact. energy: -0.462 local terms energy: -113.409643 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -311.271148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.271148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.400264 (E_RNA) where: Base-Base interactions energy: -199.683 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.437 local terms energy: -111.280181 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -333.703574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.703574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.950942 (E_RNA) where: Base-Base interactions energy: -232.876 where: short stacking energy: -104.208 Base-Backbone interact. energy: -0.085 local terms energy: -100.989509 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -21.256 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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -296.324723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.324723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.598896 (E_RNA) where: Base-Base interactions energy: -183.230 where: short stacking energy: -82.185 Base-Backbone interact. energy: -0.344 local terms energy: -113.024552 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -450.873197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.873197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.670494 (E_RNA) where: Base-Base interactions energy: -309.243 where: short stacking energy: -134.600 Base-Backbone interact. energy: -0.322 local terms energy: -142.105496 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -456.837002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.837002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.010908 (E_RNA) where: Base-Base interactions energy: -313.565 where: short stacking energy: -134.472 Base-Backbone interact. energy: -0.396 local terms energy: -143.049721 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -43.199 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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -429.493792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.493792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.746185 (E_RNA) where: Base-Base interactions energy: -291.520 where: short stacking energy: -114.300 Base-Backbone interact. energy: -0.527 local terms energy: -137.699074 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -33.513 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: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -427.866753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.866753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.129978 (E_RNA) where: Base-Base interactions energy: -295.033 where: short stacking energy: -130.227 Base-Backbone interact. energy: 0.957 local terms energy: -134.054180 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -405.405773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.405773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.736846 (E_RNA) where: Base-Base interactions energy: -280.182 where: short stacking energy: -114.763 Base-Backbone interact. energy: -0.772 local terms energy: -124.783326 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -31.692 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -421.765988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.765988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.796985 (E_RNA) where: Base-Base interactions energy: -289.119 where: short stacking energy: -120.816 Base-Backbone interact. energy: -0.490 local terms energy: -132.188366 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -31.708 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -403.566273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.566273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.822839 (E_RNA) where: Base-Base interactions energy: -273.273 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.289 local terms energy: -130.260642 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -36.720 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -295.659778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.659778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.946264 (E_RNA) where: Base-Base interactions energy: -196.215 where: short stacking energy: -80.417 Base-Backbone interact. energy: -1.153 local terms energy: -98.578149 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -17.138 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: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -288.429127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.429127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.475247 (E_RNA) where: Base-Base interactions energy: -186.851 where: short stacking energy: -82.558 Base-Backbone interact. energy: -1.166 local terms energy: -100.458682 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -297.755850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.755850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.228431 (E_RNA) where: Base-Base interactions energy: -192.541 where: short stacking energy: -83.001 Base-Backbone interact. energy: -0.666 local terms energy: -105.021449 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -447.984875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.984875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.086445 (E_RNA) where: Base-Base interactions energy: -305.679 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.427 local terms energy: -141.980520 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -446.899424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.899424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.899424 (E_RNA) where: Base-Base interactions energy: -312.036 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.378 local terms energy: -134.485030 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -440.104693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.104693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.364099 (E_RNA) where: Base-Base interactions energy: -300.994 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.543 local terms energy: -138.827222 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -427.368111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.368111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.521702 (E_RNA) where: Base-Base interactions energy: -284.159 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.024 local terms energy: -143.338153 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -427.843463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.843463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.940710 (E_RNA) where: Base-Base interactions energy: -291.911 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.021 local terms energy: -136.008257 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -41.823 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -401.264527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.264527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.897046 (E_RNA) where: Base-Base interactions energy: -279.371 where: short stacking energy: -126.988 Base-Backbone interact. energy: -0.816 local terms energy: -121.709249 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -35.468 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -377.609684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.609684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.054889 (E_RNA) where: Base-Base interactions energy: -268.911 where: short stacking energy: -113.237 Base-Backbone interact. energy: -1.095 local terms energy: -108.049221 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -310.137462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.137462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.385855 (E_RNA) where: Base-Base interactions energy: -202.779 where: short stacking energy: -100.914 Base-Backbone interact. energy: 0.198 local terms energy: -107.804795 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -347.199677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.199677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.527583 (E_RNA) where: Base-Base interactions energy: -238.007 where: short stacking energy: -112.835 Base-Backbone interact. energy: -0.567 local terms energy: -108.953072 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -29.157 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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -291.303635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.303635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.598586 (E_RNA) where: Base-Base interactions energy: -195.474 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.411 local terms energy: -95.714212 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -14.292 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -463.054300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.054300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.317502 (E_RNA) where: Base-Base interactions energy: -328.879 where: short stacking energy: -137.849 Base-Backbone interact. energy: -0.196 local terms energy: -134.241950 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -454.091043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.091043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.102674 (E_RNA) where: Base-Base interactions energy: -317.000 where: short stacking energy: -136.959 Base-Backbone interact. energy: -0.291 local terms energy: -136.811399 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -430.505065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.505065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.754337 (E_RNA) where: Base-Base interactions energy: -290.003 where: short stacking energy: -122.509 Base-Backbone interact. energy: 0.058 local terms energy: -140.809870 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -429.921556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.921556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.935278 (E_RNA) where: Base-Base interactions energy: -296.519 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.352 local terms energy: -133.064135 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -432.503156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.503156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.545347 (E_RNA) where: Base-Base interactions energy: -302.872 where: short stacking energy: -121.101 Base-Backbone interact. energy: -0.009 local terms energy: -129.664782 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -406.054596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.054596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.192490 (E_RNA) where: Base-Base interactions energy: -280.359 where: short stacking energy: -121.511 Base-Backbone interact. energy: -0.184 local terms energy: -125.649703 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -37.744 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -383.830174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.830174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.301575 (E_RNA) where: Base-Base interactions energy: -248.808 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.549 local terms energy: -134.944520 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -30.407 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: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -303.664239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.664239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.075512 (E_RNA) where: Base-Base interactions energy: -211.303 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.120 local terms energy: -92.653063 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -298.919421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.919421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.138868 (E_RNA) where: Base-Base interactions energy: -187.669 where: short stacking energy: -92.218 Base-Backbone interact. energy: 0.475 local terms energy: -111.944310 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -285.649064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.649064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.847938 (E_RNA) where: Base-Base interactions energy: -194.125 where: short stacking energy: -100.402 Base-Backbone interact. energy: 0.366 local terms energy: -92.089415 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -453.531965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.531965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.022722 (E_RNA) where: Base-Base interactions energy: -314.218 where: short stacking energy: -130.228 Base-Backbone interact. energy: -0.402 local terms energy: -139.403005 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -457.258193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.258193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.287943 (E_RNA) where: Base-Base interactions energy: -306.856 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.199 local terms energy: -150.232682 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -43.524 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: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -431.750223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.750223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.781745 (E_RNA) where: Base-Base interactions energy: -293.892 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.200 local terms energy: -137.689299 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -416.095983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.095983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.145084 (E_RNA) where: Base-Base interactions energy: -286.853 where: short stacking energy: -121.067 Base-Backbone interact. energy: -0.319 local terms energy: -128.972318 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -423.134731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.134731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.188460 (E_RNA) where: Base-Base interactions energy: -288.183 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.586 local terms energy: -134.419261 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -38.469 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -426.025826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.025826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.287939 (E_RNA) where: Base-Base interactions energy: -297.780 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.744 local terms energy: -127.764070 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -34.467 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: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -381.089863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.089863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.129892 (E_RNA) where: Base-Base interactions energy: -260.945 where: short stacking energy: -106.102 Base-Backbone interact. energy: -0.716 local terms energy: -119.469305 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -323.507774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.507774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.591341 (E_RNA) where: Base-Base interactions energy: -223.858 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.247 local terms energy: -99.486902 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -314.488779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.488779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.521733 (E_RNA) where: Base-Base interactions energy: -192.453 where: short stacking energy: -89.256 Base-Backbone interact. energy: 0.097 local terms energy: -122.165751 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -25.117 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -298.591899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.591899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.895279 (E_RNA) where: Base-Base interactions energy: -197.771 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.244 local terms energy: -100.880570 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -16.154 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: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -467.398101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.398101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.429612 (E_RNA) where: Base-Base interactions energy: -321.116 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.580 local terms energy: -145.733115 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -462.572302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.572302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.749069 (E_RNA) where: Base-Base interactions energy: -317.065 where: short stacking energy: -147.594 Base-Backbone interact. energy: -1.057 local terms energy: -144.626460 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -449.479959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.479959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.495398 (E_RNA) where: Base-Base interactions energy: -303.305 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.495 local terms energy: -145.695623 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -437.961786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.961786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.114926 (E_RNA) where: Base-Base interactions energy: -295.472 where: short stacking energy: -129.045 Base-Backbone interact. energy: -0.095 local terms energy: -142.548560 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -423.725982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.725982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.857216 (E_RNA) where: Base-Base interactions energy: -286.830 where: short stacking energy: -138.684 Base-Backbone interact. energy: -0.707 local terms energy: -136.319896 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -415.628013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.628013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.864526 (E_RNA) where: Base-Base interactions energy: -284.297 where: short stacking energy: -114.479 Base-Backbone interact. energy: -0.031 local terms energy: -131.536947 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -403.841028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.841028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.065467 (E_RNA) where: Base-Base interactions energy: -279.718 where: short stacking energy: -120.186 Base-Backbone interact. energy: -0.064 local terms energy: -124.283010 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -306.659853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.659853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.725575 (E_RNA) where: Base-Base interactions energy: -211.489 where: short stacking energy: -96.670 Base-Backbone interact. energy: -0.114 local terms energy: -95.122845 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -19.938 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: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -310.689959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.689959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.889928 (E_RNA) where: Base-Base interactions energy: -206.870 where: short stacking energy: -89.033 Base-Backbone interact. energy: 0.312 local terms energy: -104.331790 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -313.975002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.975002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.131893 (E_RNA) where: Base-Base interactions energy: -210.075 where: short stacking energy: -89.436 Base-Backbone interact. energy: -0.128 local terms energy: -103.929023 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -462.832141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.832141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.957530 (E_RNA) where: Base-Base interactions energy: -312.978 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.498 local terms energy: -149.481626 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -40.610 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -454.735750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.735750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.795447 (E_RNA) where: Base-Base interactions energy: -304.954 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.026 local terms energy: -149.815615 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -456.297349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.297349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.325973 (E_RNA) where: Base-Base interactions energy: -306.828 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.039 local terms energy: -149.458489 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -41.918 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: 270 Temperature: 1.050000 Total energy: -433.712874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.712874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.712874 (E_RNA) where: Base-Base interactions energy: -296.997 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.107 local terms energy: -136.609585 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -446.143764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.143764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.292480 (E_RNA) where: Base-Base interactions energy: -301.054 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.403 local terms energy: -144.835293 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -406.311045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.311045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.416732 (E_RNA) where: Base-Base interactions energy: -276.350 where: short stacking energy: -128.020 Base-Backbone interact. energy: -0.933 local terms energy: -129.134153 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -36.828 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -397.615199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.615199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.842815 (E_RNA) where: Base-Base interactions energy: -269.915 where: short stacking energy: -127.199 Base-Backbone interact. energy: -0.005 local terms energy: -127.923582 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -310.503008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.503008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.680359 (E_RNA) where: Base-Base interactions energy: -208.491 where: short stacking energy: -99.806 Base-Backbone interact. energy: -0.275 local terms energy: -101.914352 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -342.554238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.554238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.672139 (E_RNA) where: Base-Base interactions energy: -239.368 where: short stacking energy: -104.165 Base-Backbone interact. energy: -1.344 local terms energy: -101.960390 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -22.674 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: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -290.296217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.296217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.389536 (E_RNA) where: Base-Base interactions energy: -188.338 where: short stacking energy: -90.677 Base-Backbone interact. energy: -0.142 local terms energy: -101.909692 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -25.085 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -450.051829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.051829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.440072 (E_RNA) where: Base-Base interactions energy: -306.759 where: short stacking energy: -135.613 Base-Backbone interact. energy: -0.907 local terms energy: -142.773792 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -42.666 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -460.449618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.449618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.600682 (E_RNA) where: Base-Base interactions energy: -320.855 where: short stacking energy: -134.753 Base-Backbone interact. energy: -0.127 local terms energy: -139.618711 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -40.077 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: 271 Temperature: 1.000000 Total energy: -449.999482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.999482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.207500 (E_RNA) where: Base-Base interactions energy: -314.364 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.500 local terms energy: -135.343973 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -435.064826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.064826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.351694 (E_RNA) where: Base-Base interactions energy: -293.205 where: short stacking energy: -126.247 Base-Backbone interact. energy: -0.687 local terms energy: -141.459434 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -425.580951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.580951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.658681 (E_RNA) where: Base-Base interactions energy: -290.012 where: short stacking energy: -124.483 Base-Backbone interact. energy: 1.670 local terms energy: -137.316770 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -408.491171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.491171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.717390 (E_RNA) where: Base-Base interactions energy: -292.711 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.356 local terms energy: -115.650088 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -403.569644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.569644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.840079 (E_RNA) where: Base-Base interactions energy: -286.262 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.003 local terms energy: -117.575834 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -337.528856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.528856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.834058 (E_RNA) where: Base-Base interactions energy: -218.698 where: short stacking energy: -94.208 Base-Backbone interact. energy: -0.904 local terms energy: -118.232191 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -22.388 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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -306.333046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.333046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.383527 (E_RNA) where: Base-Base interactions energy: -198.805 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.248 local terms energy: -107.330620 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -284.534463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.534463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.703911 (E_RNA) where: Base-Base interactions energy: -185.583 where: short stacking energy: -84.475 Base-Backbone interact. energy: 0.539 local terms energy: -99.660303 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -16.742 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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -461.115709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.115709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.326437 (E_RNA) where: Base-Base interactions energy: -324.288 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.364 local terms energy: -136.673805 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -39.731 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -446.965902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.965902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.331788 (E_RNA) where: Base-Base interactions energy: -298.178 where: short stacking energy: -133.326 Base-Backbone interact. energy: -0.594 local terms energy: -148.559447 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -446.452181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.452181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.752887 (E_RNA) where: Base-Base interactions energy: -300.613 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.598 local terms energy: -145.541491 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -437.486006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.486006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.567475 (E_RNA) where: Base-Base interactions energy: -299.422 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.321 local terms energy: -137.824244 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -42.475 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -405.915150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.915150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.319736 (E_RNA) where: Base-Base interactions energy: -290.759 where: short stacking energy: -112.042 Base-Backbone interact. energy: -0.308 local terms energy: -115.253171 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -414.666852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.666852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.998780 (E_RNA) where: Base-Base interactions energy: -284.141 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.842 local terms energy: -130.016389 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -31.322 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -400.560761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.560761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.637942 (E_RNA) where: Base-Base interactions energy: -278.734 where: short stacking energy: -115.952 Base-Backbone interact. energy: -0.331 local terms energy: -121.573632 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -352.844684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.844684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.703235 (E_RNA) where: Base-Base interactions energy: -237.883 where: short stacking energy: -116.860 Base-Backbone interact. energy: -0.039 local terms energy: -115.780775 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -31.428 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -311.887457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.887457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.283149 (E_RNA) where: Base-Base interactions energy: -206.685 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.075 local terms energy: -105.523453 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -276.290399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.290399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336648 (E_RNA) where: Base-Base interactions energy: -180.100 where: short stacking energy: -78.828 Base-Backbone interact. energy: -0.539 local terms energy: -95.697408 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -19.295 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: 273 Temperature: 0.900000 Total energy: -453.506598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.506598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.873320 (E_RNA) where: Base-Base interactions energy: -310.477 where: short stacking energy: -134.867 Base-Backbone interact. energy: -0.422 local terms energy: -142.974459 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -39.142 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -456.651389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.651389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.994222 (E_RNA) where: Base-Base interactions energy: -305.296 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.011 local terms energy: -151.688168 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -41.326 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -441.689001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.689001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.802674 (E_RNA) where: Base-Base interactions energy: -303.287 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.087 local terms energy: -138.428477 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -41.649 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -428.188776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.188776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.270019 (E_RNA) where: Base-Base interactions energy: -289.708 where: short stacking energy: -121.432 Base-Backbone interact. energy: -0.792 local terms energy: -137.770021 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -38.545 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: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -404.993359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.993359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.054225 (E_RNA) where: Base-Base interactions energy: -279.061 where: short stacking energy: -120.436 Base-Backbone interact. energy: -0.403 local terms energy: -125.590169 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -32.806 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -410.168215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.168215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.179857 (E_RNA) where: Base-Base interactions energy: -282.936 where: short stacking energy: -121.189 Base-Backbone interact. energy: 0.603 local terms energy: -127.846143 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -406.233285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.233285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.515312 (E_RNA) where: Base-Base interactions energy: -284.815 where: short stacking energy: -128.077 Base-Backbone interact. energy: 1.661 local terms energy: -123.361273 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -40.474 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -358.408581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.408581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.747732 (E_RNA) where: Base-Base interactions energy: -243.729 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.905 local terms energy: -114.113690 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -313.168115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.168115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.255824 (E_RNA) where: Base-Base interactions energy: -203.505 where: short stacking energy: -82.536 Base-Backbone interact. energy: -0.253 local terms energy: -109.497809 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -298.954030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.954030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.251798 (E_RNA) where: Base-Base interactions energy: -189.190 where: short stacking energy: -84.648 Base-Backbone interact. energy: -0.558 local terms energy: -109.503734 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -20.387 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: 274 Temperature: 0.900000 Total energy: -462.619509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.619509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.656218 (E_RNA) where: Base-Base interactions energy: -314.118 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.004 local terms energy: -148.534639 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -43.559 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: 274 Temperature: 0.950000 Total energy: -451.222613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.222613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.352970 (E_RNA) where: Base-Base interactions energy: -305.332 where: short stacking energy: -130.628 Base-Backbone interact. energy: -1.664 local terms energy: -144.357227 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -444.909354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.909354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.946470 (E_RNA) where: Base-Base interactions energy: -311.304 where: short stacking energy: -129.433 Base-Backbone interact. energy: -0.197 local terms energy: -133.445019 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -431.200390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.200390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.289319 (E_RNA) where: Base-Base interactions energy: -290.994 where: short stacking energy: -124.041 Base-Backbone interact. energy: -1.193 local terms energy: -139.102304 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -409.495845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.495845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.509228 (E_RNA) where: Base-Base interactions energy: -280.932 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.644 local terms energy: -127.932958 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -392.339170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.339170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.384572 (E_RNA) where: Base-Base interactions energy: -270.072 where: short stacking energy: -105.590 Base-Backbone interact. energy: -0.240 local terms energy: -122.071977 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -373.202282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.202282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.302391 (E_RNA) where: Base-Base interactions energy: -264.286 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.472 local terms energy: -108.544546 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -392.347054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.347054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.395486 (E_RNA) where: Base-Base interactions energy: -276.826 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.067 local terms energy: -115.501746 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -36.867 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -299.890736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.890736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.064465 (E_RNA) where: Base-Base interactions energy: -194.063 where: short stacking energy: -79.533 Base-Backbone interact. energy: -1.517 local terms energy: -104.484000 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -284.916896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.916896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.046124 (E_RNA) where: Base-Base interactions energy: -190.272 where: short stacking energy: -87.242 Base-Backbone interact. energy: 0.393 local terms energy: -95.166973 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -457.526058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.526058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.933793 (E_RNA) where: Base-Base interactions energy: -306.384 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.153 local terms energy: -151.396310 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -43.907 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: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -452.181151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.181151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.335188 (E_RNA) where: Base-Base interactions energy: -316.096 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.173 local terms energy: -136.065974 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -455.225745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.225745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.308054 (E_RNA) where: Base-Base interactions energy: -303.613 where: short stacking energy: -135.454 Base-Backbone interact. energy: -0.011 local terms energy: -151.684146 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -42.058 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -408.805193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.805193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.062034 (E_RNA) where: Base-Base interactions energy: -281.815 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.692 local terms energy: -126.555120 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -419.169001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.169001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.264688 (E_RNA) where: Base-Base interactions energy: -281.993 where: short stacking energy: -117.445 Base-Backbone interact. energy: -0.334 local terms energy: -136.938356 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -38.007 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: 275 Temperature: 1.150000 Total energy: -412.469921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.469921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.525363 (E_RNA) where: Base-Base interactions energy: -280.801 where: short stacking energy: -123.809 Base-Backbone interact. energy: 0.127 local terms energy: -131.851932 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -415.694843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.694843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.840655 (E_RNA) where: Base-Base interactions energy: -288.212 where: short stacking energy: -123.171 Base-Backbone interact. energy: -1.207 local terms energy: -126.421630 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -39.393 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: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -371.148613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.148613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.356348 (E_RNA) where: Base-Base interactions energy: -274.417 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.771 local terms energy: -96.168394 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -25.309 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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -305.978782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.978782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.038522 (E_RNA) where: Base-Base interactions energy: -196.275 where: short stacking energy: -81.692 Base-Backbone interact. energy: -0.051 local terms energy: -109.712877 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -19.906 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: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -285.840929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.840929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.881508 (E_RNA) where: Base-Base interactions energy: -183.012 where: short stacking energy: -75.101 Base-Backbone interact. energy: 1.930 local terms energy: -104.799949 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -18.195 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: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -467.344475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.344475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.538945 (E_RNA) where: Base-Base interactions energy: -322.524 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.975 local terms energy: -144.040014 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -444.865267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.865267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.865267 (E_RNA) where: Base-Base interactions energy: -300.239 where: short stacking energy: -132.498 Base-Backbone interact. energy: -1.064 local terms energy: -143.562635 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -38.311 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: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -439.335559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.335559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.391167 (E_RNA) where: Base-Base interactions energy: -306.786 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.245 local terms energy: -132.359980 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -42.626 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: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -439.530988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.530988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.763832 (E_RNA) where: Base-Base interactions energy: -309.760 where: short stacking energy: -130.470 Base-Backbone interact. energy: -0.371 local terms energy: -129.632741 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.276 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: 276 Temperature: 1.100000 Total energy: -421.960520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.960520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.073547 (E_RNA) where: Base-Base interactions energy: -283.482 where: short stacking energy: -121.967 Base-Backbone interact. energy: -0.779 local terms energy: -137.813489 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -35.411 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -419.147768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.147768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.389903 (E_RNA) where: Base-Base interactions energy: -285.096 where: short stacking energy: -124.837 Base-Backbone interact. energy: 0.446 local terms energy: -134.739001 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -39.128 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -394.615504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.615504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.634332 (E_RNA) where: Base-Base interactions energy: -264.910 where: short stacking energy: -114.602 Base-Backbone interact. energy: -0.631 local terms energy: -129.093823 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -380.995941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.995941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.342359 (E_RNA) where: Base-Base interactions energy: -262.186 where: short stacking energy: -104.122 Base-Backbone interact. energy: -0.313 local terms energy: -118.843442 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -309.173823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.173823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.221715 (E_RNA) where: Base-Base interactions energy: -194.541 where: short stacking energy: -91.981 Base-Backbone interact. energy: 0.349 local terms energy: -115.029716 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -281.845169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.845169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.078606 (E_RNA) where: Base-Base interactions energy: -197.254 where: short stacking energy: -91.532 Base-Backbone interact. energy: 0.946 local terms energy: -85.770375 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -460.982922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.982922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.099709 (E_RNA) where: Base-Base interactions energy: -322.021 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.168 local terms energy: -138.910261 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -451.731332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.731332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.926721 (E_RNA) where: Base-Base interactions energy: -311.725 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.237 local terms energy: -139.963812 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -423.830350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.830350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.830350 (E_RNA) where: Base-Base interactions energy: -286.891 where: short stacking energy: -130.057 Base-Backbone interact. energy: -0.064 local terms energy: -136.874840 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -36.226 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -429.449635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.449635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.572895 (E_RNA) where: Base-Base interactions energy: -289.961 where: short stacking energy: -127.913 Base-Backbone interact. energy: 0.834 local terms energy: -140.446231 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -37.959 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: 277 Temperature: 1.100000 Total energy: -408.389334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.389334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.868071 (E_RNA) where: Base-Base interactions energy: -279.065 where: short stacking energy: -126.274 Base-Backbone interact. energy: -0.076 local terms energy: -129.726539 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -34.588 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -408.183304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.183304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.185366 (E_RNA) where: Base-Base interactions energy: -279.196 where: short stacking energy: -120.148 Base-Backbone interact. energy: -0.821 local terms energy: -128.168588 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -414.331008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.331008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.630319 (E_RNA) where: Base-Base interactions energy: -278.887 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.863 local terms energy: -134.880434 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -40.817 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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -395.935665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.935665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.994021 (E_RNA) where: Base-Base interactions energy: -276.971 where: short stacking energy: -122.299 Base-Backbone interact. energy: -1.261 local terms energy: -117.762097 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -35.858 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -295.574555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.574555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.088408 (E_RNA) where: Base-Base interactions energy: -181.447 where: short stacking energy: -90.682 Base-Backbone interact. energy: 0.364 local terms energy: -115.005703 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -330.315570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.315570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.361657 (E_RNA) where: Base-Base interactions energy: -232.748 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.715 local terms energy: -96.898657 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -24.104 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: 278 Temperature: 0.900000 Total energy: -465.451750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.451750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.667288 (E_RNA) where: Base-Base interactions energy: -312.218 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.075 local terms energy: -153.374672 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -451.125420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.125420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.161165 (E_RNA) where: Base-Base interactions energy: -305.513 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.665 local terms energy: -144.983296 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -427.988776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.988776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.307636 (E_RNA) where: Base-Base interactions energy: -282.295 where: short stacking energy: -134.604 Base-Backbone interact. energy: -0.091 local terms energy: -145.921410 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -38.894 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: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -442.083484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.083484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.291670 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.040 local terms energy: -134.718528 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -410.334260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.334260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.351710 (E_RNA) where: Base-Base interactions energy: -283.786 where: short stacking energy: -137.059 Base-Backbone interact. energy: -0.296 local terms energy: -126.269550 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -40.129 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -387.690746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.690746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.998293 (E_RNA) where: Base-Base interactions energy: -271.486 where: short stacking energy: -123.934 Base-Backbone interact. energy: -0.766 local terms energy: -115.745817 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -31.124 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: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -400.635059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.635059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.254801 (E_RNA) where: Base-Base interactions energy: -279.760 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.073 local terms energy: -121.421350 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -32.736 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -397.335754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.335754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.428241 (E_RNA) where: Base-Base interactions energy: -280.021 where: short stacking energy: -129.991 Base-Backbone interact. energy: -0.155 local terms energy: -117.252999 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -33.227 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -343.429996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.429996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.608429 (E_RNA) where: Base-Base interactions energy: -232.669 where: short stacking energy: -99.308 Base-Backbone interact. energy: -1.097 local terms energy: -109.842236 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -291.270973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.270973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.649016 (E_RNA) where: Base-Base interactions energy: -191.806 where: short stacking energy: -78.548 Base-Backbone interact. energy: -0.352 local terms energy: -99.491038 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -470.512596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.512596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.660361 (E_RNA) where: Base-Base interactions energy: -323.421 where: short stacking energy: -141.636 Base-Backbone interact. energy: -0.704 local terms energy: -146.535567 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -36.697 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -438.328341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.328341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.453639 (E_RNA) where: Base-Base interactions energy: -302.299 where: short stacking energy: -129.168 Base-Backbone interact. energy: -1.340 local terms energy: -134.814837 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -440.511997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.511997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.823180 (E_RNA) where: Base-Base interactions energy: -297.516 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.112 local terms energy: -143.194520 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -39.919 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -417.810864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.810864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.947380 (E_RNA) where: Base-Base interactions energy: -278.883 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.842 local terms energy: -138.223065 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -39.307 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: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -411.328825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.328825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.406820 (E_RNA) where: Base-Base interactions energy: -282.946 where: short stacking energy: -129.136 Base-Backbone interact. energy: -0.099 local terms energy: -128.361663 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -37.148 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -404.982501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.982501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.007118 (E_RNA) where: Base-Base interactions energy: -279.407 where: short stacking energy: -124.903 Base-Backbone interact. energy: -0.141 local terms energy: -125.459199 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -383.133212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.133212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.456889 (E_RNA) where: Base-Base interactions energy: -270.278 where: short stacking energy: -109.707 Base-Backbone interact. energy: -0.772 local terms energy: -113.406686 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -405.827235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.827235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.960411 (E_RNA) where: Base-Base interactions energy: -285.658 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.002 local terms energy: -120.300433 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -42.619 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: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -347.351692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.351692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.603655 (E_RNA) where: Base-Base interactions energy: -228.843 where: short stacking energy: -106.634 Base-Backbone interact. energy: -0.049 local terms energy: -118.711088 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -25.222 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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -304.063461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.063461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.379158 (E_RNA) where: Base-Base interactions energy: -203.603 where: short stacking energy: -98.146 Base-Backbone interact. energy: 1.139 local terms energy: -101.914888 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -462.700737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.700737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947597 (E_RNA) where: Base-Base interactions energy: -317.538 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.001 local terms energy: -145.408648 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -434.618343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.618343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.641884 (E_RNA) where: Base-Base interactions energy: -304.815 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.310 local terms energy: -129.517071 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -38.108 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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -445.560810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.560810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.585140 (E_RNA) where: Base-Base interactions energy: -306.383 where: short stacking energy: -127.175 Base-Backbone interact. energy: -1.061 local terms energy: -138.141477 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -36.835 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: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -422.816972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.816972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.826787 (E_RNA) where: Base-Base interactions energy: -287.968 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.527 local terms energy: -134.331625 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -419.583959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.583959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.948734 (E_RNA) where: Base-Base interactions energy: -286.075 where: short stacking energy: -126.613 Base-Backbone interact. energy: -0.212 local terms energy: -133.661760 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -394.474244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.474244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.728210 (E_RNA) where: Base-Base interactions energy: -272.148 where: short stacking energy: -120.221 Base-Backbone interact. energy: -0.130 local terms energy: -122.450220 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -33.522 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -404.030742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.030742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.194403 (E_RNA) where: Base-Base interactions energy: -270.832 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.190 local terms energy: -133.171764 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -35.896 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -373.320389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.320389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.840624 (E_RNA) where: Base-Base interactions energy: -260.741 where: short stacking energy: -107.302 Base-Backbone interact. energy: 0.094 local terms energy: -113.194185 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -349.125867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.125867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.250911 (E_RNA) where: Base-Base interactions energy: -243.828 where: short stacking energy: -93.680 Base-Backbone interact. energy: 1.201 local terms energy: -106.624093 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -24.317 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: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -296.318832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.318832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.351198 (E_RNA) where: Base-Base interactions energy: -204.742 where: short stacking energy: -92.873 Base-Backbone interact. energy: 1.300 local terms energy: -92.910028 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -13.387 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -457.783715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.783715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.871166 (E_RNA) where: Base-Base interactions energy: -313.866 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.330 local terms energy: -143.675382 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -39.938 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: 281 Temperature: 0.950000 Total energy: -449.908440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.908440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.104406 (E_RNA) where: Base-Base interactions energy: -307.821 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.315 local terms energy: -141.968514 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -41.880 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: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -434.025905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.025905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.128156 (E_RNA) where: Base-Base interactions energy: -301.037 where: short stacking energy: -133.797 Base-Backbone interact. energy: -0.048 local terms energy: -133.043096 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -36.284 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -424.763854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.763854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.273419 (E_RNA) where: Base-Base interactions energy: -297.863 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.036 local terms energy: -127.374229 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -37.604 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -408.216952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.216952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.722736 (E_RNA) where: Base-Base interactions energy: -282.419 where: short stacking energy: -123.929 Base-Backbone interact. energy: -0.821 local terms energy: -125.482133 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -398.071722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.071722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.074921 (E_RNA) where: Base-Base interactions energy: -270.170 where: short stacking energy: -110.828 Base-Backbone interact. energy: -0.396 local terms energy: -127.508857 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -32.698 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -421.266839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.266839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.475795 (E_RNA) where: Base-Base interactions energy: -292.099 where: short stacking energy: -128.011 Base-Backbone interact. energy: -0.004 local terms energy: -129.372757 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -351.792591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.792591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.152561 (E_RNA) where: Base-Base interactions energy: -237.594 where: short stacking energy: -110.636 Base-Backbone interact. energy: 0.246 local terms energy: -114.805189 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -23.525 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -378.011875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.011875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.111806 (E_RNA) where: Base-Base interactions energy: -260.636 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.439 local terms energy: -117.037264 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -33.419 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: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -278.239798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.239798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.445738 (E_RNA) where: Base-Base interactions energy: -178.183 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.245 local terms energy: -100.017354 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -15.450 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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -453.675945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.675945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.984328 (E_RNA) where: Base-Base interactions energy: -309.268 where: short stacking energy: -138.687 Base-Backbone interact. energy: -0.051 local terms energy: -144.665888 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -41.468 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -443.592451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.592451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.825175 (E_RNA) where: Base-Base interactions energy: -299.860 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.099 local terms energy: -143.866711 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -440.802276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.802276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.885252 (E_RNA) where: Base-Base interactions energy: -307.394 where: short stacking energy: -134.501 Base-Backbone interact. energy: -0.032 local terms energy: -133.459325 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -419.810262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.810262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.074088 (E_RNA) where: Base-Base interactions energy: -290.042 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.227 local terms energy: -129.805655 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -415.010850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.010850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.115191 (E_RNA) where: Base-Base interactions energy: -284.931 where: short stacking energy: -120.654 Base-Backbone interact. energy: -0.104 local terms energy: -130.080236 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -394.785621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.785621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.312981 (E_RNA) where: Base-Base interactions energy: -271.769 where: short stacking energy: -118.024 Base-Backbone interact. energy: -0.075 local terms energy: -123.469520 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -390.034396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.034396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.259710 (E_RNA) where: Base-Base interactions energy: -269.271 where: short stacking energy: -106.036 Base-Backbone interact. energy: -0.812 local terms energy: -120.176728 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -351.981539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.981539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.388978 (E_RNA) where: Base-Base interactions energy: -233.851 where: short stacking energy: -101.234 Base-Backbone interact. energy: -0.377 local terms energy: -118.160407 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -22.606 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: 282 Temperature: 1.300000 Total energy: -368.882838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.882838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.076118 (E_RNA) where: Base-Base interactions energy: -255.556 where: short stacking energy: -100.875 Base-Backbone interact. energy: 0.098 local terms energy: -113.617518 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -29.037 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -283.010932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.010932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.671149 (E_RNA) where: Base-Base interactions energy: -196.374 where: short stacking energy: -76.625 Base-Backbone interact. energy: -0.444 local terms energy: -86.853328 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -458.638772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.638772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.692854 (E_RNA) where: Base-Base interactions energy: -320.627 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.006 local terms energy: -138.060466 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -450.468646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.468646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.578165 (E_RNA) where: Base-Base interactions energy: -321.795 where: short stacking energy: -140.690 Base-Backbone interact. energy: -0.121 local terms energy: -128.662020 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -36.057 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: 283 Temperature: 1.000000 Total energy: -435.585591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.585591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.029240 (E_RNA) where: Base-Base interactions energy: -305.513 where: short stacking energy: -132.155 Base-Backbone interact. energy: -0.057 local terms energy: -130.459261 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -425.397352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.397352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.490824 (E_RNA) where: Base-Base interactions energy: -294.160 where: short stacking energy: -126.045 Base-Backbone interact. energy: -0.139 local terms energy: -131.192062 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -442.905270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.905270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.905270 (E_RNA) where: Base-Base interactions energy: -306.465 where: short stacking energy: -142.567 Base-Backbone interact. energy: 0.303 local terms energy: -136.743669 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -404.476506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.476506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.213339 (E_RNA) where: Base-Base interactions energy: -278.887 where: short stacking energy: -123.184 Base-Backbone interact. energy: -0.147 local terms energy: -126.179541 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -35.332 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -410.804139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.804139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.969916 (E_RNA) where: Base-Base interactions energy: -277.429 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.817 local terms energy: -132.724057 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -416.843950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.843950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.873202 (E_RNA) where: Base-Base interactions energy: -289.039 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.002 local terms energy: -127.832321 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -40.439 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -349.056746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.056746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.077538 (E_RNA) where: Base-Base interactions energy: -233.840 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.755 local terms energy: -114.482844 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -23.641 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -313.536114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.536114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.994671 (E_RNA) where: Base-Base interactions energy: -198.771 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.042 local terms energy: -115.181749 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -456.863885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.863885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.908828 (E_RNA) where: Base-Base interactions energy: -311.600 where: short stacking energy: -129.245 Base-Backbone interact. energy: -0.118 local terms energy: -145.190447 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -450.415006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.415006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.425495 (E_RNA) where: Base-Base interactions energy: -301.218 where: short stacking energy: -131.221 Base-Backbone interact. energy: 0.256 local terms energy: -149.463297 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -42.991 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: 284 Temperature: 1.000000 Total energy: -450.950959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.950959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.916848 (E_RNA) where: Base-Base interactions energy: -311.953 where: short stacking energy: -138.646 Base-Backbone interact. energy: 0.423 local terms energy: -140.386804 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -39.908 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: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -424.733042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.733042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.801439 (E_RNA) where: Base-Base interactions energy: -291.393 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.111 local terms energy: -133.297561 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -417.440631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.440631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.500902 (E_RNA) where: Base-Base interactions energy: -287.426 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.401 local terms energy: -129.673646 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -411.776966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.776966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.863202 (E_RNA) where: Base-Base interactions energy: -283.573 where: short stacking energy: -129.106 Base-Backbone interact. energy: -0.204 local terms energy: -128.086241 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -37.785 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: 284 Temperature: 1.200000 Total energy: -418.819788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.819788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.870724 (E_RNA) where: Base-Base interactions energy: -288.175 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.103 local terms energy: -130.593018 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -38.485 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: 284 Temperature: 1.250000 Total energy: -404.168467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.168467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.383261 (E_RNA) where: Base-Base interactions energy: -270.064 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.152 local terms energy: -134.167260 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -34.354 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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -297.953367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.953367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.991952 (E_RNA) where: Base-Base interactions energy: -186.625 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.809 local terms energy: -110.557681 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -23.603 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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -349.049411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.049411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.303957 (E_RNA) where: Base-Base interactions energy: -235.513 where: short stacking energy: -106.320 Base-Backbone interact. energy: -0.695 local terms energy: -113.095928 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -453.268016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.268016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.294373 (E_RNA) where: Base-Base interactions energy: -328.170 where: short stacking energy: -139.618 Base-Backbone interact. energy: -0.769 local terms energy: -124.355053 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -456.848714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.848714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.045154 (E_RNA) where: Base-Base interactions energy: -320.141 where: short stacking energy: -143.003 Base-Backbone interact. energy: -0.294 local terms energy: -136.609421 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -39.231 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: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -440.858927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.858927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.998711 (E_RNA) where: Base-Base interactions energy: -300.426 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.116 local terms energy: -140.456692 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -440.438689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.438689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.687356 (E_RNA) where: Base-Base interactions energy: -313.866 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.256 local terms energy: -126.565892 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -427.104579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.104579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.143569 (E_RNA) where: Base-Base interactions energy: -305.983 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.132 local terms energy: -121.027841 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -424.421112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.421112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.840692 (E_RNA) where: Base-Base interactions energy: -296.868 where: short stacking energy: -123.589 Base-Backbone interact. energy: -0.236 local terms energy: -127.736840 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -409.795647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.795647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.917389 (E_RNA) where: Base-Base interactions energy: -285.901 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.487 local terms energy: -123.529410 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -398.038449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.038449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.148751 (E_RNA) where: Base-Base interactions energy: -281.647 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.948 local terms energy: -115.553213 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -32.846 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: 285 Temperature: 1.300000 Total energy: -311.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.765487 (E_RNA) where: Base-Base interactions energy: -209.987 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.288 local terms energy: -101.490909 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -336.580098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.580098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.037371 (E_RNA) where: Base-Base interactions energy: -226.608 where: short stacking energy: -94.927 Base-Backbone interact. energy: -0.775 local terms energy: -109.654453 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -19.638 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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -446.676354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.676354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.859043 (E_RNA) where: Base-Base interactions energy: -306.912 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.341 local terms energy: -139.605854 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -37.409 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: 286 Temperature: 0.950000 Total energy: -450.046991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.046991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.227262 (E_RNA) where: Base-Base interactions energy: -296.668 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.873 local terms energy: -152.686669 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -451.388281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.388281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.984247 (E_RNA) where: Base-Base interactions energy: -309.255 where: short stacking energy: -134.038 Base-Backbone interact. energy: -0.483 local terms energy: -142.246724 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -418.717030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.717030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.858987 (E_RNA) where: Base-Base interactions energy: -279.662 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.127 local terms energy: -139.069538 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -36.628 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -425.950611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.950611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.188981 (E_RNA) where: Base-Base interactions energy: -294.913 where: short stacking energy: -119.472 Base-Backbone interact. energy: -0.631 local terms energy: -130.645227 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -406.223665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.223665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.060827 (E_RNA) where: Base-Base interactions energy: -269.415 where: short stacking energy: -126.668 Base-Backbone interact. energy: -0.770 local terms energy: -136.875833 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -411.846609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.846609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.106630 (E_RNA) where: Base-Base interactions energy: -293.104 where: short stacking energy: -130.644 Base-Backbone interact. energy: -0.016 local terms energy: -118.986639 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -394.450880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.450880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.706384 (E_RNA) where: Base-Base interactions energy: -270.300 where: short stacking energy: -98.611 Base-Backbone interact. energy: -0.086 local terms energy: -124.320629 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -29.755 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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -333.609807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.609807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.724282 (E_RNA) where: Base-Base interactions energy: -230.260 where: short stacking energy: -102.085 Base-Backbone interact. energy: -0.665 local terms energy: -102.799536 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -294.721158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.721158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.315141 (E_RNA) where: Base-Base interactions energy: -201.166 where: short stacking energy: -99.377 Base-Backbone interact. energy: 0.186 local terms energy: -94.334567 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -464.457110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.457110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.572863 (E_RNA) where: Base-Base interactions energy: -322.218 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.328 local terms energy: -142.027019 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -449.228808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.228808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.295936 (E_RNA) where: Base-Base interactions energy: -309.711 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.448 local terms energy: -139.136665 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -42.805 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: 287 Temperature: 1.000000 Total energy: -446.240929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.240929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.778221 (E_RNA) where: Base-Base interactions energy: -309.198 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.017 local terms energy: -137.563464 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -43.003 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -424.332865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.332865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.423939 (E_RNA) where: Base-Base interactions energy: -290.983 where: short stacking energy: -122.138 Base-Backbone interact. energy: -0.669 local terms energy: -132.771877 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -428.765878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.765878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.965918 (E_RNA) where: Base-Base interactions energy: -302.607 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.538 local terms energy: -125.820503 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -403.417504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.417504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.559567 (E_RNA) where: Base-Base interactions energy: -269.716 where: short stacking energy: -125.177 Base-Backbone interact. energy: -0.086 local terms energy: -133.757856 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -418.466957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.466957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.504567 (E_RNA) where: Base-Base interactions energy: -290.871 where: short stacking energy: -128.232 Base-Backbone interact. energy: -0.530 local terms energy: -127.103505 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -399.694999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.694999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.276237 (E_RNA) where: Base-Base interactions energy: -276.840 where: short stacking energy: -111.354 Base-Backbone interact. energy: -1.563 local terms energy: -121.872793 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -35.433 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -341.954422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.954422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.522342 (E_RNA) where: Base-Base interactions energy: -233.335 where: short stacking energy: -104.893 Base-Backbone interact. energy: -0.253 local terms energy: -108.933697 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -25.961 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: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -292.968423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.968423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.024133 (E_RNA) where: Base-Base interactions energy: -188.476 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.269 local terms energy: -104.278848 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -23.838 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -454.495494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.495494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.953085 (E_RNA) where: Base-Base interactions energy: -305.291 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.165 local terms energy: -149.497057 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -452.911195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.911195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.995374 (E_RNA) where: Base-Base interactions energy: -307.885 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.685 local terms energy: -144.425598 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -447.534115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.534115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.639141 (E_RNA) where: Base-Base interactions energy: -305.158 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.292 local terms energy: -142.188805 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -42.848 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -429.368221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.368221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.622648 (E_RNA) where: Base-Base interactions energy: -294.144 where: short stacking energy: -121.070 Base-Backbone interact. energy: -0.516 local terms energy: -134.962558 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -414.062344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.062344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.363154 (E_RNA) where: Base-Base interactions energy: -296.174 where: short stacking energy: -128.027 Base-Backbone interact. energy: -1.336 local terms energy: -116.853170 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -419.007944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.007944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.127432 (E_RNA) where: Base-Base interactions energy: -289.949 where: short stacking energy: -128.470 Base-Backbone interact. energy: -0.101 local terms energy: -129.077193 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -35.862 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: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -397.502257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.502257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.667435 (E_RNA) where: Base-Base interactions energy: -270.704 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.485 local terms energy: -126.478921 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -385.786483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.786483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.883141 (E_RNA) where: Base-Base interactions energy: -271.661 where: short stacking energy: -110.937 Base-Backbone interact. energy: -2.070 local terms energy: -112.152393 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -327.850426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.850426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.952743 (E_RNA) where: Base-Base interactions energy: -215.233 where: short stacking energy: -108.058 Base-Backbone interact. energy: -0.027 local terms energy: -112.692459 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -25.746 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: 288 Temperature: 1.350000 Total energy: -289.675517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.675517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.879221 (E_RNA) where: Base-Base interactions energy: -197.391 where: short stacking energy: -69.960 Base-Backbone interact. energy: -0.904 local terms energy: -91.583901 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -22.048 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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -457.955283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.955283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.957159 (E_RNA) where: Base-Base interactions energy: -307.567 where: short stacking energy: -156.213 Base-Backbone interact. energy: 0.250 local terms energy: -150.639517 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -451.646339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.646339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.659982 (E_RNA) where: Base-Base interactions energy: -315.409 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.413 local terms energy: -135.837589 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -41.111 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: 289 Temperature: 1.000000 Total energy: -445.093225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.093225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.501700 (E_RNA) where: Base-Base interactions energy: -301.068 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.929 local terms energy: -143.505036 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -38.006 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -425.626902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.626902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.710967 (E_RNA) where: Base-Base interactions energy: -303.121 where: short stacking energy: -131.443 Base-Backbone interact. energy: -0.628 local terms energy: -121.962207 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -31.624 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: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -418.737118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.737118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.059901 (E_RNA) where: Base-Base interactions energy: -289.236 where: short stacking energy: -135.731 Base-Backbone interact. energy: -0.007 local terms energy: -129.817205 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -408.076521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.076521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.141148 (E_RNA) where: Base-Base interactions energy: -287.599 where: short stacking energy: -125.891 Base-Backbone interact. energy: 0.046 local terms energy: -120.588022 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -407.175584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.175584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.322297 (E_RNA) where: Base-Base interactions energy: -277.135 where: short stacking energy: -121.860 Base-Backbone interact. energy: -0.123 local terms energy: -130.064379 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -393.895226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.895226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.038352 (E_RNA) where: Base-Base interactions energy: -272.957 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.111 local terms energy: -120.970518 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -344.197808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.197808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.880506 (E_RNA) where: Base-Base interactions energy: -239.603 where: short stacking energy: -98.432 Base-Backbone interact. energy: -0.466 local terms energy: -104.811457 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -29.456 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -290.007486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.007486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.299780 (E_RNA) where: Base-Base interactions energy: -195.391 where: short stacking energy: -78.732 Base-Backbone interact. energy: -0.354 local terms energy: -94.554301 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -469.374872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.374872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.417714 (E_RNA) where: Base-Base interactions energy: -321.427 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.050 local terms energy: -147.940279 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -44.253 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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -446.982625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.982625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.138726 (E_RNA) where: Base-Base interactions energy: -303.362 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.068 local terms energy: -143.709101 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -41.784 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: 290 Temperature: 1.000000 Total energy: -438.737727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.737727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.737727 (E_RNA) where: Base-Base interactions energy: -294.155 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.092 local terms energy: -144.490788 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -44.341 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: 290 Temperature: 1.050000 Total energy: -423.663854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.663854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.669243 (E_RNA) where: Base-Base interactions energy: -290.049 where: short stacking energy: -133.239 Base-Backbone interact. energy: -0.160 local terms energy: -133.459587 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -38.665 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -414.849242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.849242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.248236 (E_RNA) where: Base-Base interactions energy: -280.079 where: short stacking energy: -129.026 Base-Backbone interact. energy: -1.214 local terms energy: -133.955327 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -401.697572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.697572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.978642 (E_RNA) where: Base-Base interactions energy: -281.963 where: short stacking energy: -125.514 Base-Backbone interact. energy: -0.078 local terms energy: -119.937745 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -409.833247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.833247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.904789 (E_RNA) where: Base-Base interactions energy: -291.099 where: short stacking energy: -134.527 Base-Backbone interact. energy: -0.385 local terms energy: -118.420707 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -37.603 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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -384.199028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.199028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.297185 (E_RNA) where: Base-Base interactions energy: -268.510 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.395 local terms energy: -115.392970 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -347.312661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.312661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.384569 (E_RNA) where: Base-Base interactions energy: -238.700 where: short stacking energy: -97.697 Base-Backbone interact. energy: -0.325 local terms energy: -108.360055 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -277.845609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.845609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.315167 (E_RNA) where: Base-Base interactions energy: -187.743 where: short stacking energy: -85.787 Base-Backbone interact. energy: -1.177 local terms energy: -89.395813 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -22.162 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -474.604115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.604115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.804329 (E_RNA) where: Base-Base interactions energy: -316.091 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.490 local terms energy: -158.223059 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -45.175 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: 291 Temperature: 0.950000 Total energy: -450.929342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.929342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.990969 (E_RNA) where: Base-Base interactions energy: -309.364 where: short stacking energy: -138.274 Base-Backbone interact. energy: -1.345 local terms energy: -140.281137 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -434.773672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.773672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.009373 (E_RNA) where: Base-Base interactions energy: -302.628 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.437 local terms energy: -131.945042 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -39.654 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: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -423.687569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.687569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.733282 (E_RNA) where: Base-Base interactions energy: -280.831 where: short stacking energy: -128.841 Base-Backbone interact. energy: -0.339 local terms energy: -142.563030 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -420.000283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.000283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.135350 (E_RNA) where: Base-Base interactions energy: -299.178 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.151 local terms energy: -120.806450 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -35.448 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: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -398.111687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.111687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.126764 (E_RNA) where: Base-Base interactions energy: -271.375 where: short stacking energy: -109.446 Base-Backbone interact. energy: -0.463 local terms energy: -126.288963 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -406.642360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.642360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.824701 (E_RNA) where: Base-Base interactions energy: -280.362 where: short stacking energy: -122.391 Base-Backbone interact. energy: -0.241 local terms energy: -126.221592 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -364.898580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.898580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.040298 (E_RNA) where: Base-Base interactions energy: -255.565 where: short stacking energy: -104.897 Base-Backbone interact. energy: -0.154 local terms energy: -109.321033 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -383.398203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.398203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.406285 (E_RNA) where: Base-Base interactions energy: -262.678 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.560 local terms energy: -120.168439 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -34.433 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -290.894565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.894565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.068308 (E_RNA) where: Base-Base interactions energy: -192.033 where: short stacking energy: -92.876 Base-Backbone interact. energy: -0.241 local terms energy: -98.794159 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -16.273 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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -447.657107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.657107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.815907 (E_RNA) where: Base-Base interactions energy: -309.569 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.101 local terms energy: -138.145488 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -442.948492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.948492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.996562 (E_RNA) where: Base-Base interactions energy: -299.591 where: short stacking energy: -137.164 Base-Backbone interact. energy: -0.422 local terms energy: -142.983581 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -40.231 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -431.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.218641 (E_RNA) where: Base-Base interactions energy: -299.169 where: short stacking energy: -140.565 Base-Backbone interact. energy: 1.277 local terms energy: -133.326941 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -36.574 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -413.767416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.767416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.274677 (E_RNA) where: Base-Base interactions energy: -281.407 where: short stacking energy: -119.986 Base-Backbone interact. energy: 0.280 local terms energy: -133.147994 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -33.834 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: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -426.211236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.211236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.255642 (E_RNA) where: Base-Base interactions energy: -284.271 where: short stacking energy: -126.366 Base-Backbone interact. energy: 0.436 local terms energy: -142.420239 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -403.691637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.691637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.803364 (E_RNA) where: Base-Base interactions energy: -283.506 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.252 local terms energy: -120.045271 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -370.965809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.965809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.097341 (E_RNA) where: Base-Base interactions energy: -251.036 where: short stacking energy: -106.345 Base-Backbone interact. energy: -0.770 local terms energy: -119.291280 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -394.172018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.172018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.218290 (E_RNA) where: Base-Base interactions energy: -288.853 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.003 local terms energy: -105.362097 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -354.251220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.251220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.272593 (E_RNA) where: Base-Base interactions energy: -257.955 where: short stacking energy: -99.183 Base-Backbone interact. energy: 1.254 local terms energy: -97.571175 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -25.336 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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -284.858290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.858290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.039900 (E_RNA) where: Base-Base interactions energy: -185.855 where: short stacking energy: -86.333 Base-Backbone interact. energy: -0.599 local terms energy: -98.586477 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -458.278792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.278792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.370201 (E_RNA) where: Base-Base interactions energy: -318.118 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.477 local terms energy: -139.775751 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -39.330 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -454.562162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.562162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.653094 (E_RNA) where: Base-Base interactions energy: -315.713 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.440 local terms energy: -138.499426 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -431.736812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.736812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.853553 (E_RNA) where: Base-Base interactions energy: -304.059 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.049 local terms energy: -127.745990 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -31.462 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -442.913721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.913721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.966847 (E_RNA) where: Base-Base interactions energy: -303.818 where: short stacking energy: -127.898 Base-Backbone interact. energy: 0.682 local terms energy: -139.831288 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -425.158027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.158027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.397132 (E_RNA) where: Base-Base interactions energy: -287.854 where: short stacking energy: -121.987 Base-Backbone interact. energy: -0.014 local terms energy: -137.529083 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -425.275314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.275314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.447788 (E_RNA) where: Base-Base interactions energy: -294.921 where: short stacking energy: -138.943 Base-Backbone interact. energy: -0.240 local terms energy: -130.287467 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -39.757 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -369.767178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.767178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.954618 (E_RNA) where: Base-Base interactions energy: -256.688 where: short stacking energy: -122.036 Base-Backbone interact. energy: -0.480 local terms energy: -112.786796 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -390.831899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.831899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.201908 (E_RNA) where: Base-Base interactions energy: -267.092 where: short stacking energy: -110.405 Base-Backbone interact. energy: -0.797 local terms energy: -123.312105 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -31.743 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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -376.280286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.280286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.603110 (E_RNA) where: Base-Base interactions energy: -248.743 where: short stacking energy: -101.384 Base-Backbone interact. energy: -1.279 local terms energy: -126.580476 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -285.621889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.621889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.921411 (E_RNA) where: Base-Base interactions energy: -189.899 where: short stacking energy: -84.151 Base-Backbone interact. energy: -0.086 local terms energy: -95.937071 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -444.679560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.679560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.742023 (E_RNA) where: Base-Base interactions energy: -305.328 where: short stacking energy: -133.139 Base-Backbone interact. energy: -1.086 local terms energy: -138.328376 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -35.936 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -447.228500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.228500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.254547 (E_RNA) where: Base-Base interactions energy: -302.781 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.536 local terms energy: -143.937548 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -436.243029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.243029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.599739 (E_RNA) where: Base-Base interactions energy: -298.706 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.073 local terms energy: -137.821026 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -438.600576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.600576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.741597 (E_RNA) where: Base-Base interactions energy: -299.208 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.023 local terms energy: -139.511365 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -442.934188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.934188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.109820 (E_RNA) where: Base-Base interactions energy: -295.719 where: short stacking energy: -146.374 Base-Backbone interact. energy: -1.294 local terms energy: -146.097161 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -44.926 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: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -415.996848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.996848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.310993 (E_RNA) where: Base-Base interactions energy: -287.067 where: short stacking energy: -126.128 Base-Backbone interact. energy: -0.225 local terms energy: -129.019111 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -397.419358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.419358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.479348 (E_RNA) where: Base-Base interactions energy: -276.383 where: short stacking energy: -121.203 Base-Backbone interact. energy: -0.335 local terms energy: -120.760608 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -36.508 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -367.462769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.462769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.718271 (E_RNA) where: Base-Base interactions energy: -244.462 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.705 local terms energy: -122.551743 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -372.090152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.090152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.623059 (E_RNA) where: Base-Base interactions energy: -256.335 where: short stacking energy: -115.195 Base-Backbone interact. energy: 1.559 local terms energy: -117.847392 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -33.794 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -288.546704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.546704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.836847 (E_RNA) where: Base-Base interactions energy: -191.544 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.311 local terms energy: -96.981624 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -453.081427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.081427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.081427 (E_RNA) where: Base-Base interactions energy: -311.578 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.228 local terms energy: -141.274745 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -40.692 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: 295 Temperature: 0.950000 Total energy: -446.879149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.879149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.130696 (E_RNA) where: Base-Base interactions energy: -305.423 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.404 local terms energy: -141.303951 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -439.531573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.531573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.660645 (E_RNA) where: Base-Base interactions energy: -293.321 where: short stacking energy: -125.768 Base-Backbone interact. energy: -1.123 local terms energy: -145.216895 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -37.822 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: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -424.887539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.887539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.943441 (E_RNA) where: Base-Base interactions energy: -285.993 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.170 local terms energy: -138.780471 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -420.984045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.984045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.121462 (E_RNA) where: Base-Base interactions energy: -292.080 where: short stacking energy: -137.421 Base-Backbone interact. energy: -1.373 local terms energy: -127.668795 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -406.491620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.491620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.543817 (E_RNA) where: Base-Base interactions energy: -272.217 where: short stacking energy: -105.193 Base-Backbone interact. energy: -0.004 local terms energy: -134.322983 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -399.838137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.838137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.027494 (E_RNA) where: Base-Base interactions energy: -278.297 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.948 local terms energy: -120.782514 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -32.519 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -392.996385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.996385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.250672 (E_RNA) where: Base-Base interactions energy: -271.872 where: short stacking energy: -114.435 Base-Backbone interact. energy: 1.045 local terms energy: -122.423904 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -38.333 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: 295 Temperature: 1.300000 Total energy: -384.126490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.126490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.604083 (E_RNA) where: Base-Base interactions energy: -258.982 where: short stacking energy: -112.177 Base-Backbone interact. energy: -0.245 local terms energy: -125.376896 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -284.619403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.619403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.857146 (E_RNA) where: Base-Base interactions energy: -184.497 where: short stacking energy: -86.287 Base-Backbone interact. energy: -0.232 local terms energy: -100.128296 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -14.668 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: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -455.308240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.308240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.480953 (E_RNA) where: Base-Base interactions energy: -316.276 where: short stacking energy: -122.579 Base-Backbone interact. energy: -0.135 local terms energy: -139.070549 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -31.633 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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -450.856626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.856626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.943620 (E_RNA) where: Base-Base interactions energy: -301.873 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.006 local terms energy: -149.063745 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -424.195588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.195588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.833349 (E_RNA) where: Base-Base interactions energy: -290.687 where: short stacking energy: -131.657 Base-Backbone interact. energy: -0.440 local terms energy: -133.706587 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -421.159756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.159756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.214276 (E_RNA) where: Base-Base interactions energy: -284.993 where: short stacking energy: -124.327 Base-Backbone interact. energy: -0.829 local terms energy: -135.392382 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -35.805 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -414.740196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.740196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.831612 (E_RNA) where: Base-Base interactions energy: -289.238 where: short stacking energy: -129.721 Base-Backbone interact. energy: -0.821 local terms energy: -124.772397 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -37.113 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -425.005252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.005252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.115993 (E_RNA) where: Base-Base interactions energy: -292.013 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.027 local terms energy: -133.076630 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -410.938372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.938372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.434960 (E_RNA) where: Base-Base interactions energy: -290.519 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.184 local terms energy: -121.731672 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -38.219 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: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -398.998591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.998591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.217218 (E_RNA) where: Base-Base interactions energy: -270.838 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.497 local terms energy: -127.881741 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -288.500025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.500025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.551181 (E_RNA) where: Base-Base interactions energy: -186.039 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.679 local terms energy: -101.833094 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -376.313977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.313977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.644768 (E_RNA) where: Base-Base interactions energy: -255.218 where: short stacking energy: -118.568 Base-Backbone interact. energy: -0.385 local terms energy: -121.041055 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -36.818 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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -458.700529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.700529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.717605 (E_RNA) where: Base-Base interactions energy: -320.968 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.628 local terms energy: -137.121879 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -36.287 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -441.376001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.376001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.542315 (E_RNA) where: Base-Base interactions energy: -304.171 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.806 local terms energy: -136.565197 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -452.665005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.665005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.720663 (E_RNA) where: Base-Base interactions energy: -303.734 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.326 local terms energy: -148.660338 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -40.632 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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -429.975734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.975734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.996660 (E_RNA) where: Base-Base interactions energy: -296.516 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.213 local terms energy: -133.267575 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -412.367546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.367546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.406093 (E_RNA) where: Base-Base interactions energy: -276.552 where: short stacking energy: -101.884 Base-Backbone interact. energy: -0.692 local terms energy: -135.161991 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -416.519335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.519335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.561073 (E_RNA) where: Base-Base interactions energy: -282.284 where: short stacking energy: -105.897 Base-Backbone interact. energy: -0.254 local terms energy: -134.023660 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -401.745351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.745351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.106731 (E_RNA) where: Base-Base interactions energy: -273.537 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.511 local terms energy: -128.058612 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -413.820573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.820573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.215151 (E_RNA) where: Base-Base interactions energy: -294.837 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.239 local terms energy: -119.139554 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -34.144 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -305.769716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.769716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.465552 (E_RNA) where: Base-Base interactions energy: -196.660 where: short stacking energy: -101.565 Base-Backbone interact. energy: -0.265 local terms energy: -109.540181 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -25.428 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -372.262270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.262270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.595274 (E_RNA) where: Base-Base interactions energy: -249.124 where: short stacking energy: -99.091 Base-Backbone interact. energy: -0.505 local terms energy: -122.965915 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -461.642402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.642402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.644057 (E_RNA) where: Base-Base interactions energy: -308.508 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.233 local terms energy: -152.902693 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -447.499522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.499522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.688292 (E_RNA) where: Base-Base interactions energy: -315.109 where: short stacking energy: -133.920 Base-Backbone interact. energy: -0.441 local terms energy: -132.138429 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -444.598417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.598417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.617288 (E_RNA) where: Base-Base interactions energy: -302.942 where: short stacking energy: -141.247 Base-Backbone interact. energy: 0.577 local terms energy: -142.252530 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -423.602252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.602252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.609974 (E_RNA) where: Base-Base interactions energy: -289.175 where: short stacking energy: -125.954 Base-Backbone interact. energy: -0.081 local terms energy: -134.354460 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -33.365 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: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -417.104111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.104111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.442156 (E_RNA) where: Base-Base interactions energy: -290.646 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.110 local terms energy: -126.685743 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -413.775680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.775680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.094567 (E_RNA) where: Base-Base interactions energy: -280.109 where: short stacking energy: -125.381 Base-Backbone interact. energy: -1.196 local terms energy: -132.788778 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -405.674533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.674533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.072296 (E_RNA) where: Base-Base interactions energy: -275.725 where: short stacking energy: -121.298 Base-Backbone interact. energy: 0.166 local terms energy: -130.513345 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -34.169 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -393.216861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.216861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.333636 (E_RNA) where: Base-Base interactions energy: -272.032 where: short stacking energy: -111.210 Base-Backbone interact. energy: 1.172 local terms energy: -122.473774 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -33.272 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -373.366925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.366925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.559401 (E_RNA) where: Base-Base interactions energy: -254.513 where: short stacking energy: -108.198 Base-Backbone interact. energy: 0.764 local terms energy: -119.811162 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -33.510 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: 298 Temperature: 1.350000 Total energy: -291.392950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.392950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.500799 (E_RNA) where: Base-Base interactions energy: -194.615 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.689 local terms energy: -96.196104 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -459.279362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.279362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.356010 (E_RNA) where: Base-Base interactions energy: -303.745 where: short stacking energy: -150.275 Base-Backbone interact. energy: -1.005 local terms energy: -154.605087 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -44.597 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -450.211505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.211505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.729162 (E_RNA) where: Base-Base interactions energy: -301.193 where: short stacking energy: -139.655 Base-Backbone interact. energy: -0.181 local terms energy: -149.354928 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -37.736 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -443.093794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.093794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.183932 (E_RNA) where: Base-Base interactions energy: -301.907 where: short stacking energy: -137.879 Base-Backbone interact. energy: -0.002 local terms energy: -141.274102 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -444.801076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.801076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.801076 (E_RNA) where: Base-Base interactions energy: -304.424 where: short stacking energy: -141.996 Base-Backbone interact. energy: -0.602 local terms energy: -139.774451 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -42.169 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: 299 Temperature: 1.100000 Total energy: -416.057158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.057158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.456760 (E_RNA) where: Base-Base interactions energy: -284.824 where: short stacking energy: -124.769 Base-Backbone interact. energy: -0.095 local terms energy: -131.538444 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -411.612990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.612990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.754659 (E_RNA) where: Base-Base interactions energy: -282.915 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.848 local terms energy: -127.991512 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -391.758626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.758626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.210311 (E_RNA) where: Base-Base interactions energy: -268.076 where: short stacking energy: -128.181 Base-Backbone interact. energy: -1.254 local terms energy: -122.880498 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -33.812 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: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -387.591366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.591366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.980446 (E_RNA) where: Base-Base interactions energy: -273.734 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.038 local terms energy: -114.208164 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -378.884680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.884680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.170836 (E_RNA) where: Base-Base interactions energy: -256.971 where: short stacking energy: -108.583 Base-Backbone interact. energy: 0.189 local terms energy: -122.388360 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -34.025 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -289.361373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.361373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.080026 (E_RNA) where: Base-Base interactions energy: -187.181 where: short stacking energy: -83.738 Base-Backbone interact. energy: -0.130 local terms energy: -102.769057 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -459.425230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.425230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.551162 (E_RNA) where: Base-Base interactions energy: -317.041 where: short stacking energy: -138.467 Base-Backbone interact. energy: -0.356 local terms energy: -142.155051 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -459.982022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.982022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.194891 (E_RNA) where: Base-Base interactions energy: -317.218 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.480 local terms energy: -142.496789 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -442.641086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.641086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.777265 (E_RNA) where: Base-Base interactions energy: -300.027 where: short stacking energy: -122.756 Base-Backbone interact. energy: -1.440 local terms energy: -141.309893 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -37.448 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -429.634481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.634481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.921180 (E_RNA) where: Base-Base interactions energy: -289.232 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.359 local terms energy: -140.329866 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -423.560303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.560303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.929646 (E_RNA) where: Base-Base interactions energy: -289.389 where: short stacking energy: -120.297 Base-Backbone interact. energy: -0.075 local terms energy: -134.466012 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -32.984 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: 300 Temperature: 1.150000 Total energy: -392.568074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.568074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.967003 (E_RNA) where: Base-Base interactions energy: -281.141 where: short stacking energy: -116.762 Base-Backbone interact. energy: 0.823 local terms energy: -112.649218 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -26.951 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -397.473731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.473731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.474874 (E_RNA) where: Base-Base interactions energy: -273.395 where: short stacking energy: -109.942 Base-Backbone interact. energy: -0.921 local terms energy: -123.158405 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -30.650 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: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -396.545684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.545684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.795918 (E_RNA) where: Base-Base interactions energy: -274.409 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.228 local terms energy: -122.159162 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -376.259866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.259866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.382092 (E_RNA) where: Base-Base interactions energy: -269.362 where: short stacking energy: -116.528 Base-Backbone interact. energy: -0.517 local terms energy: -106.502851 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -308.717091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.717091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.857653 (E_RNA) where: Base-Base interactions energy: -202.551 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.160 local terms energy: -106.147349 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -23.504 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: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -455.142050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.142050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.574373 (E_RNA) where: Base-Base interactions energy: -313.351 where: short stacking energy: -143.026 Base-Backbone interact. energy: -0.121 local terms energy: -142.102556 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -436.863895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.863895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.899692 (E_RNA) where: Base-Base interactions energy: -299.909 where: short stacking energy: -146.821 Base-Backbone interact. energy: -0.110 local terms energy: -136.881625 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -451.153288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.153288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.195075 (E_RNA) where: Base-Base interactions energy: -312.327 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.764 local terms energy: -138.104992 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -38.951 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: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -432.303279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.303279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.397654 (E_RNA) where: Base-Base interactions energy: -288.458 where: short stacking energy: -133.848 Base-Backbone interact. energy: -0.015 local terms energy: -143.925194 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -40.540 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -417.438572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.438572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.650168 (E_RNA) where: Base-Base interactions energy: -282.496 where: short stacking energy: -120.062 Base-Backbone interact. energy: 0.048 local terms energy: -135.202303 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.302 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: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -413.013973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.013973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.418499 (E_RNA) where: Base-Base interactions energy: -296.382 where: short stacking energy: -114.707 Base-Backbone interact. energy: 1.143 local terms energy: -118.179073 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -400.573502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.573502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.671575 (E_RNA) where: Base-Base interactions energy: -283.760 where: short stacking energy: -125.508 Base-Backbone interact. energy: -0.164 local terms energy: -116.747320 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -401.700517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.700517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.734835 (E_RNA) where: Base-Base interactions energy: -277.764 where: short stacking energy: -111.347 Base-Backbone interact. energy: 5.466 local terms energy: -129.436784 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -361.182529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.182529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.240664 (E_RNA) where: Base-Base interactions energy: -258.945 where: short stacking energy: -104.934 Base-Backbone interact. energy: -0.680 local terms energy: -101.615284 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -29.629 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: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -294.689566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.689566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.225236 (E_RNA) where: Base-Base interactions energy: -190.381 where: short stacking energy: -91.058 Base-Backbone interact. energy: -0.582 local terms energy: -104.262620 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -23.122 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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -460.787257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.787257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.950664 (E_RNA) where: Base-Base interactions energy: -316.224 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.002 local terms energy: -144.724757 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -42.357 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -452.719992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.719992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.198873 (E_RNA) where: Base-Base interactions energy: -322.160 where: short stacking energy: -126.736 Base-Backbone interact. energy: -0.714 local terms energy: -130.324436 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -37.252 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -421.373103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.373103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.821293 (E_RNA) where: Base-Base interactions energy: -295.129 where: short stacking energy: -134.857 Base-Backbone interact. energy: -0.638 local terms energy: -126.054289 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -39.234 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: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -438.190552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.190552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.248052 (E_RNA) where: Base-Base interactions energy: -292.759 where: short stacking energy: -124.962 Base-Backbone interact. energy: 0.386 local terms energy: -145.875755 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -416.466392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.466392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.140308 (E_RNA) where: Base-Base interactions energy: -291.447 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.002 local terms energy: -125.691668 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -406.660429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.660429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.398726 (E_RNA) where: Base-Base interactions energy: -273.012 where: short stacking energy: -120.156 Base-Backbone interact. energy: -0.032 local terms energy: -134.354611 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -395.085919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.085919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.210264 (E_RNA) where: Base-Base interactions energy: -274.635 where: short stacking energy: -115.617 Base-Backbone interact. energy: -0.074 local terms energy: -120.501229 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -376.139658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.139658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.588779 (E_RNA) where: Base-Base interactions energy: -264.049 where: short stacking energy: -116.596 Base-Backbone interact. energy: -0.111 local terms energy: -112.428502 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -376.958536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.958536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.031001 (E_RNA) where: Base-Base interactions energy: -268.122 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.094 local terms energy: -108.814385 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -291.787602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.787602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.966201 (E_RNA) where: Base-Base interactions energy: -204.270 where: short stacking energy: -82.012 Base-Backbone interact. energy: -0.951 local terms energy: -86.744598 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -463.102247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.102247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.153132 (E_RNA) where: Base-Base interactions energy: -320.576 where: short stacking energy: -143.218 Base-Backbone interact. energy: 0.875 local terms energy: -143.452028 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -40.850 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: 303 Temperature: 0.950000 Total energy: -455.549254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.549254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.549254 (E_RNA) where: Base-Base interactions energy: -315.545 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.229 local terms energy: -139.775234 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -431.425349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.425349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.518307 (E_RNA) where: Base-Base interactions energy: -292.275 where: short stacking energy: -117.939 Base-Backbone interact. energy: -0.780 local terms energy: -138.463016 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -437.993947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.993947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.025286 (E_RNA) where: Base-Base interactions energy: -310.900 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.393 local terms energy: -126.732719 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -406.424525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.424525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.449061 (E_RNA) where: Base-Base interactions energy: -280.201 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.005 local terms energy: -126.243010 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -416.060283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.060283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.164878 (E_RNA) where: Base-Base interactions energy: -281.809 where: short stacking energy: -119.337 Base-Backbone interact. energy: -0.003 local terms energy: -134.352558 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -393.142822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.142822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.455527 (E_RNA) where: Base-Base interactions energy: -275.584 where: short stacking energy: -107.262 Base-Backbone interact. energy: -0.531 local terms energy: -117.340556 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -363.972774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.972774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.357237 (E_RNA) where: Base-Base interactions energy: -254.992 where: short stacking energy: -107.345 Base-Backbone interact. energy: 0.127 local terms energy: -109.492621 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -24.319 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: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -381.961209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.961209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.434616 (E_RNA) where: Base-Base interactions energy: -258.026 where: short stacking energy: -103.536 Base-Backbone interact. energy: -0.630 local terms energy: -123.779406 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -299.933998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.933998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.125435 (E_RNA) where: Base-Base interactions energy: -192.599 where: short stacking energy: -94.746 Base-Backbone interact. energy: -0.083 local terms energy: -107.443197 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -454.685416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.685416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.810842 (E_RNA) where: Base-Base interactions energy: -317.425 where: short stacking energy: -131.247 Base-Backbone interact. energy: -0.116 local terms energy: -137.269578 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -440.728368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.728368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.082547 (E_RNA) where: Base-Base interactions energy: -309.910 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.695 local terms energy: -130.477359 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -35.756 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: 304 Temperature: 1.000000 Total energy: -428.012962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.012962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.073079 (E_RNA) where: Base-Base interactions energy: -289.062 where: short stacking energy: -117.893 Base-Backbone interact. energy: -0.646 local terms energy: -138.365222 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -35.114 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: 304 Temperature: 1.050000 Total energy: -432.764943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.764943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.914158 (E_RNA) where: Base-Base interactions energy: -298.459 where: short stacking energy: -126.038 Base-Backbone interact. energy: -0.118 local terms energy: -134.336897 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -37.861 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: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -407.064957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.064957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.519326 (E_RNA) where: Base-Base interactions energy: -286.421 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.408 local terms energy: -120.689692 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -38.350 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -404.796088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.796088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.876793 (E_RNA) where: Base-Base interactions energy: -289.756 where: short stacking energy: -127.318 Base-Backbone interact. energy: 0.334 local terms energy: -115.455516 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -425.051923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.051923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.068083 (E_RNA) where: Base-Base interactions energy: -289.653 where: short stacking energy: -127.206 Base-Backbone interact. energy: -1.521 local terms energy: -133.894171 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -39.412 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -351.153500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.153500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.895502 (E_RNA) where: Base-Base interactions energy: -236.234 where: short stacking energy: -114.013 Base-Backbone interact. energy: -0.095 local terms energy: -115.566526 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -28.973 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: 304 Temperature: 1.300000 Total energy: -395.343560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.343560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.479081 (E_RNA) where: Base-Base interactions energy: -272.525 where: short stacking energy: -120.695 Base-Backbone interact. energy: -1.069 local terms energy: -121.885488 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -38.664 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -299.348433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.348433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.823573 (E_RNA) where: Base-Base interactions energy: -195.352 where: short stacking energy: -84.314 Base-Backbone interact. energy: -1.086 local terms energy: -103.385012 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -16.751 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -463.331731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.331731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.392340 (E_RNA) where: Base-Base interactions energy: -309.924 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.700 local terms energy: -152.768750 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -440.356419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.356419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.405517 (E_RNA) where: Base-Base interactions energy: -296.377 where: short stacking energy: -132.829 Base-Backbone interact. energy: -0.045 local terms energy: -143.983692 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -40.290 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -437.019785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.019785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.197379 (E_RNA) where: Base-Base interactions energy: -302.774 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.038 local terms energy: -134.385683 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -434.126922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.126922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.165495 (E_RNA) where: Base-Base interactions energy: -297.609 where: short stacking energy: -126.014 Base-Backbone interact. energy: -0.711 local terms energy: -135.845586 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -421.670458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.670458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.998842 (E_RNA) where: Base-Base interactions energy: -293.839 where: short stacking energy: -140.028 Base-Backbone interact. energy: 1.754 local terms energy: -129.913745 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -411.823828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.823828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.925249 (E_RNA) where: Base-Base interactions energy: -286.801 where: short stacking energy: -130.553 Base-Backbone interact. energy: -0.100 local terms energy: -125.024664 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -409.195308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.195308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.245819 (E_RNA) where: Base-Base interactions energy: -277.190 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.610 local terms energy: -131.446491 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -34.026 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: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -384.633047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.633047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.035427 (E_RNA) where: Base-Base interactions energy: -272.955 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.870 local terms energy: -111.211056 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -349.950741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.950741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.088047 (E_RNA) where: Base-Base interactions energy: -244.757 where: short stacking energy: -106.906 Base-Backbone interact. energy: -0.128 local terms energy: -105.202881 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -293.078340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.078340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.201814 (E_RNA) where: Base-Base interactions energy: -204.556 where: short stacking energy: -87.303 Base-Backbone interact. energy: -0.336 local terms energy: -88.310236 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -457.936332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.936332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.294936 (E_RNA) where: Base-Base interactions energy: -311.688 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.787 local terms energy: -145.820413 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -443.407643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.407643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.655381 (E_RNA) where: Base-Base interactions energy: -312.455 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.420 local terms energy: -130.780666 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -34.699 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -436.271285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.271285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.357104 (E_RNA) where: Base-Base interactions energy: -300.670 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.368 local terms energy: -135.318565 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -425.230951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.230951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.366971 (E_RNA) where: Base-Base interactions energy: -299.054 where: short stacking energy: -129.024 Base-Backbone interact. energy: -0.894 local terms energy: -125.419313 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -35.198 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: 306 Temperature: 1.100000 Total energy: -438.945095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.945095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.027641 (E_RNA) where: Base-Base interactions energy: -303.184 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.714 local terms energy: -135.129957 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -421.600206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.600206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.013641 (E_RNA) where: Base-Base interactions energy: -290.781 where: short stacking energy: -142.367 Base-Backbone interact. energy: -0.254 local terms energy: -130.978180 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -393.736779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.736779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.776226 (E_RNA) where: Base-Base interactions energy: -279.495 where: short stacking energy: -128.874 Base-Backbone interact. energy: -0.527 local terms energy: -113.754587 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -383.479095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.479095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.694378 (E_RNA) where: Base-Base interactions energy: -268.148 where: short stacking energy: -120.041 Base-Backbone interact. energy: -0.039 local terms energy: -115.507119 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -354.461125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.461125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.515622 (E_RNA) where: Base-Base interactions energy: -243.342 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.273 local terms energy: -110.901192 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -308.175388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.175388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.219412 (E_RNA) where: Base-Base interactions energy: -207.198 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.226 local terms energy: -100.795361 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -19.977 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -455.959423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.959423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.959423 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -141.955 Base-Backbone interact. energy: 0.852 local terms energy: -150.367146 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -42.225 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -446.501362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.501362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.503506 (E_RNA) where: Base-Base interactions energy: -319.546 where: short stacking energy: -130.367 Base-Backbone interact. energy: 0.241 local terms energy: -127.197839 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -35.602 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -433.557143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.557143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.606410 (E_RNA) where: Base-Base interactions energy: -302.470 where: short stacking energy: -139.587 Base-Backbone interact. energy: -0.002 local terms energy: -131.134326 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -41.346 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -419.089261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.089261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.399971 (E_RNA) where: Base-Base interactions energy: -298.411 where: short stacking energy: -126.810 Base-Backbone interact. energy: -1.138 local terms energy: -119.850412 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -32.403 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -412.127417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.127417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.309004 (E_RNA) where: Base-Base interactions energy: -274.240 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.039 local terms energy: -138.030322 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -30.727 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: 307 Temperature: 1.150000 Total energy: -404.776730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.776730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.260008 (E_RNA) where: Base-Base interactions energy: -280.407 where: short stacking energy: -113.230 Base-Backbone interact. energy: 0.151 local terms energy: -125.003605 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -33.038 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: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -392.449123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.449123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.645715 (E_RNA) where: Base-Base interactions energy: -271.148 where: short stacking energy: -123.557 Base-Backbone interact. energy: -0.035 local terms energy: -121.462574 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -394.514500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.786394 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -129.021 Base-Backbone interact. energy: -0.325 local terms energy: -125.854308 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -349.345913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.345913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.610241 (E_RNA) where: Base-Base interactions energy: -238.289 where: short stacking energy: -103.419 Base-Backbone interact. energy: -0.369 local terms energy: -110.952363 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -322.127600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.127600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.319990 (E_RNA) where: Base-Base interactions energy: -215.275 where: short stacking energy: -88.577 Base-Backbone interact. energy: -0.644 local terms energy: -106.400926 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -19.767 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: 308 Temperature: 0.900000 Total energy: -458.109433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.109433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.278973 (E_RNA) where: Base-Base interactions energy: -313.098 where: short stacking energy: -140.421 Base-Backbone interact. energy: 1.009 local terms energy: -146.190729 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -41.336 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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -454.046967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.046967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.070800 (E_RNA) where: Base-Base interactions energy: -311.163 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.010 local terms energy: -142.897818 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -39.522 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -424.829123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.829123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.058591 (E_RNA) where: Base-Base interactions energy: -295.487 where: short stacking energy: -128.558 Base-Backbone interact. energy: -0.050 local terms energy: -129.521292 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -420.838473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.838473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.159505 (E_RNA) where: Base-Base interactions energy: -295.199 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.055 local terms energy: -125.905420 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -423.150667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.150667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.418276 (E_RNA) where: Base-Base interactions energy: -286.491 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.009 local terms energy: -136.917553 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -393.972816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.972816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.228427 (E_RNA) where: Base-Base interactions energy: -272.570 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.630 local terms energy: -121.029079 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -421.229876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.229876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.560645 (E_RNA) where: Base-Base interactions energy: -285.486 where: short stacking energy: -124.823 Base-Backbone interact. energy: -0.049 local terms energy: -136.025832 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -39.861 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -381.947144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.947144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.109167 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -117.588 Base-Backbone interact. energy: -0.580 local terms energy: -120.562476 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -34.286 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -340.203156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.203156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.236040 (E_RNA) where: Base-Base interactions energy: -221.621 where: short stacking energy: -104.055 Base-Backbone interact. energy: -0.928 local terms energy: -117.687034 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -27.832 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -308.742180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.742180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.940653 (E_RNA) where: Base-Base interactions energy: -208.898 where: short stacking energy: -100.157 Base-Backbone interact. energy: -0.803 local terms energy: -99.239009 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -10.474 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -27.420 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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -457.717628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.717628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.804942 (E_RNA) where: Base-Base interactions energy: -312.965 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.018 local terms energy: -144.821680 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -443.944149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.944149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.259005 (E_RNA) where: Base-Base interactions energy: -304.563 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.575 local terms energy: -139.120189 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -39.201 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -440.944748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.944748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.959242 (E_RNA) where: Base-Base interactions energy: -302.660 where: short stacking energy: -128.080 Base-Backbone interact. energy: -1.060 local terms energy: -137.239607 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -37.223 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: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -436.998776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.998776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.121647 (E_RNA) where: Base-Base interactions energy: -295.014 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.002 local terms energy: -142.105701 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -432.939872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.939872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.545794 (E_RNA) where: Base-Base interactions energy: -307.984 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.099 local terms energy: -125.462468 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -42.312 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: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -407.220506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.220506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.421644 (E_RNA) where: Base-Base interactions energy: -281.458 where: short stacking energy: -126.540 Base-Backbone interact. energy: 1.611 local terms energy: -127.574595 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -401.392238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.392238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.436258 (E_RNA) where: Base-Base interactions energy: -284.210 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.269 local terms energy: -116.957851 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -30.524 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: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -383.662041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.662041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585333 (E_RNA) where: Base-Base interactions energy: -272.007 where: short stacking energy: -123.427 Base-Backbone interact. energy: 0.259 local terms energy: -112.837180 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -316.436140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.436140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.559586 (E_RNA) where: Base-Base interactions energy: -218.993 where: short stacking energy: -90.004 Base-Backbone interact. energy: -1.287 local terms energy: -96.279027 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -297.175698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.175698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.567034 (E_RNA) where: Base-Base interactions energy: -193.729 where: short stacking energy: -84.790 Base-Backbone interact. energy: -0.826 local terms energy: -103.012470 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -453.394672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.394672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.427460 (E_RNA) where: Base-Base interactions energy: -308.615 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.069 local terms energy: -144.743121 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -41.067 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -447.216504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.216504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.414335 (E_RNA) where: Base-Base interactions energy: -303.667 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.002 local terms energy: -143.745371 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -441.434830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.434830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.490909 (E_RNA) where: Base-Base interactions energy: -308.181 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.298 local terms energy: -133.012292 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -40.178 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -420.076305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.076305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.220561 (E_RNA) where: Base-Base interactions energy: -284.102 where: short stacking energy: -126.335 Base-Backbone interact. energy: -1.082 local terms energy: -135.036136 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.917 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -412.201123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.201123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.418170 (E_RNA) where: Base-Base interactions energy: -277.856 where: short stacking energy: -126.980 Base-Backbone interact. energy: -0.251 local terms energy: -134.310948 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -406.195729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.195729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.237089 (E_RNA) where: Base-Base interactions energy: -272.878 where: short stacking energy: -129.146 Base-Backbone interact. energy: -0.080 local terms energy: -133.279793 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -408.806827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.806827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.976561 (E_RNA) where: Base-Base interactions energy: -277.334 where: short stacking energy: -118.403 Base-Backbone interact. energy: -0.114 local terms energy: -131.527746 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -34.394 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -394.028967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.028967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.145261 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.196 local terms energy: -122.815127 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -297.823526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.823526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.153216 (E_RNA) where: Base-Base interactions energy: -193.018 where: short stacking energy: -97.360 Base-Backbone interact. energy: 0.664 local terms energy: -105.799164 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -338.604606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.604606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.002467 (E_RNA) where: Base-Base interactions energy: -230.163 where: short stacking energy: -103.027 Base-Backbone interact. energy: -0.112 local terms energy: -108.727482 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -29.278 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -460.208170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.208170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.212079 (E_RNA) where: Base-Base interactions energy: -310.014 where: short stacking energy: -147.277 Base-Backbone interact. energy: 0.545 local terms energy: -150.743646 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -449.228954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.228954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.236650 (E_RNA) where: Base-Base interactions energy: -307.955 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.422 local terms energy: -140.859471 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -446.315545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.315545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.350789 (E_RNA) where: Base-Base interactions energy: -304.799 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.806 local terms energy: -140.745526 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -427.928993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.928993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.067327 (E_RNA) where: Base-Base interactions energy: -285.299 where: short stacking energy: -126.655 Base-Backbone interact. energy: -0.019 local terms energy: -142.749654 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -417.640459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.640459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.686370 (E_RNA) where: Base-Base interactions energy: -289.402 where: short stacking energy: -126.651 Base-Backbone interact. energy: -0.486 local terms energy: -127.798424 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -33.390 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: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -427.204143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.204143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.405460 (E_RNA) where: Base-Base interactions energy: -293.311 where: short stacking energy: -136.386 Base-Backbone interact. energy: -0.003 local terms energy: -134.091095 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -38.424 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: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -421.841769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.841769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.844277 (E_RNA) where: Base-Base interactions energy: -293.942 where: short stacking energy: -119.286 Base-Backbone interact. energy: -0.704 local terms energy: -127.198858 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -35.834 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: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -397.939815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.939815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.247143 (E_RNA) where: Base-Base interactions energy: -273.734 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.194 local terms energy: -124.318867 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -294.754543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.754543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.111060 (E_RNA) where: Base-Base interactions energy: -190.222 where: short stacking energy: -93.818 Base-Backbone interact. energy: -0.245 local terms energy: -106.643993 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -331.885896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.885896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.963892 (E_RNA) where: Base-Base interactions energy: -215.710 where: short stacking energy: -88.924 Base-Backbone interact. energy: -0.743 local terms energy: -115.511191 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -461.739532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.739532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.841185 (E_RNA) where: Base-Base interactions energy: -319.183 where: short stacking energy: -140.045 Base-Backbone interact. energy: 0.162 local terms energy: -142.819904 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -446.520536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.520536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.598721 (E_RNA) where: Base-Base interactions energy: -298.446 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.007 local terms energy: -148.145798 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -466.365346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.365346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.679128 (E_RNA) where: Base-Base interactions energy: -318.940 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.306 local terms energy: -147.433591 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -422.988667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.988667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.147895 (E_RNA) where: Base-Base interactions energy: -287.173 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.954 local terms energy: -135.020064 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -40.976 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: 312 Temperature: 1.100000 Total energy: -416.005704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.005704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.106026 (E_RNA) where: Base-Base interactions energy: -300.225 where: short stacking energy: -121.471 Base-Backbone interact. energy: -0.095 local terms energy: -115.786410 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -33.308 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: 312 Temperature: 1.150000 Total energy: -410.707695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.707695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.755044 (E_RNA) where: Base-Base interactions energy: -281.092 where: short stacking energy: -120.451 Base-Backbone interact. energy: -0.178 local terms energy: -129.484823 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -36.264 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: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -405.729793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.729793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.264226 (E_RNA) where: Base-Base interactions energy: -280.440 where: short stacking energy: -123.284 Base-Backbone interact. energy: -0.611 local terms energy: -125.213266 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -385.770224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.770224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.930250 (E_RNA) where: Base-Base interactions energy: -275.484 where: short stacking energy: -117.952 Base-Backbone interact. energy: -0.652 local terms energy: -109.794145 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -30.638 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: 312 Temperature: 1.300000 Total energy: -302.497376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.497376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.651566 (E_RNA) where: Base-Base interactions energy: -210.489 where: short stacking energy: -100.974 Base-Backbone interact. energy: -0.056 local terms energy: -92.106195 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -309.948838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.948838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.062401 (E_RNA) where: Base-Base interactions energy: -210.655 where: short stacking energy: -82.570 Base-Backbone interact. energy: -0.103 local terms energy: -99.304006 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -18.367 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -456.310476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.310476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.723641 (E_RNA) where: Base-Base interactions energy: -321.950 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.481 local terms energy: -134.292641 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -445.780949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.780949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.855141 (E_RNA) where: Base-Base interactions energy: -311.137 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.125 local terms energy: -134.592951 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -40.053 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -438.847387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.847387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.874082 (E_RNA) where: Base-Base interactions energy: -301.577 where: short stacking energy: -136.193 Base-Backbone interact. energy: -0.605 local terms energy: -136.692579 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -41.086 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -425.426936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.426936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.047194 (E_RNA) where: Base-Base interactions energy: -279.896 where: short stacking energy: -126.011 Base-Backbone interact. energy: 0.115 local terms energy: -146.266569 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -37.698 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -418.254222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.254222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.496746 (E_RNA) where: Base-Base interactions energy: -289.298 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.055 local terms energy: -129.143813 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -38.239 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: 313 Temperature: 1.150000 Total energy: -411.621320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.621320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.873919 (E_RNA) where: Base-Base interactions energy: -285.584 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.186 local terms energy: -126.103350 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -402.416477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.416477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.545420 (E_RNA) where: Base-Base interactions energy: -271.740 where: short stacking energy: -125.982 Base-Backbone interact. energy: 0.041 local terms energy: -130.847003 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -381.444275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.444275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.634621 (E_RNA) where: Base-Base interactions energy: -264.233 where: short stacking energy: -118.345 Base-Backbone interact. energy: -0.123 local terms energy: -117.278390 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -298.491732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.491732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.828867 (E_RNA) where: Base-Base interactions energy: -189.222 where: short stacking energy: -90.757 Base-Backbone interact. energy: -1.020 local terms energy: -108.586819 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -304.412113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.412113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.731309 (E_RNA) where: Base-Base interactions energy: -208.978 where: short stacking energy: -107.556 Base-Backbone interact. energy: 0.850 local terms energy: -98.603167 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -26.066 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: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -460.479339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.479339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.608054 (E_RNA) where: Base-Base interactions energy: -317.232 where: short stacking energy: -139.439 Base-Backbone interact. energy: 0.006 local terms energy: -143.381952 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -41.704 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -456.839058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.839058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.000904 (E_RNA) where: Base-Base interactions energy: -319.237 where: short stacking energy: -132.470 Base-Backbone interact. energy: -0.060 local terms energy: -137.704586 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -442.353910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.353910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.403349 (E_RNA) where: Base-Base interactions energy: -302.796 where: short stacking energy: -126.842 Base-Backbone interact. energy: -0.766 local terms energy: -138.840669 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -38.703 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -429.123047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.123047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.332275 (E_RNA) where: Base-Base interactions energy: -286.706 where: short stacking energy: -127.534 Base-Backbone interact. energy: -0.081 local terms energy: -142.545852 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -435.318173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.318173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.382230 (E_RNA) where: Base-Base interactions energy: -302.481 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.005 local terms energy: -132.895884 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -44.015 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: 314 Temperature: 1.150000 Total energy: -408.054944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.054944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.396444 (E_RNA) where: Base-Base interactions energy: -282.350 where: short stacking energy: -132.120 Base-Backbone interact. energy: -0.524 local terms energy: -125.521671 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -399.006636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.006636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.281557 (E_RNA) where: Base-Base interactions energy: -278.051 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.128 local terms energy: -121.102617 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -32.715 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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -392.704898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.704898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.987856 (E_RNA) where: Base-Base interactions energy: -267.402 where: short stacking energy: -123.604 Base-Backbone interact. energy: -0.446 local terms energy: -125.139937 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -35.889 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: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -296.486322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.486322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.784573 (E_RNA) where: Base-Base interactions energy: -202.757 where: short stacking energy: -83.068 Base-Backbone interact. energy: -0.179 local terms energy: -93.848977 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -307.451872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.451872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.704317 (E_RNA) where: Base-Base interactions energy: -197.337 where: short stacking energy: -94.733 Base-Backbone interact. energy: -0.026 local terms energy: -110.341955 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -21.380 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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -465.067823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.067823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.335673 (E_RNA) where: Base-Base interactions energy: -309.464 where: short stacking energy: -143.343 Base-Backbone interact. energy: 0.103 local terms energy: -155.974599 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -453.171734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.171734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.370506 (E_RNA) where: Base-Base interactions energy: -314.943 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.621 local terms energy: -137.806378 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -437.042962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.042962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.147629 (E_RNA) where: Base-Base interactions energy: -305.454 where: short stacking energy: -137.735 Base-Backbone interact. energy: 0.343 local terms energy: -132.036435 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -34.236 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -442.286206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.286206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.416532 (E_RNA) where: Base-Base interactions energy: -305.072 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.010 local terms energy: -137.334696 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -435.280686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.280686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.625010 (E_RNA) where: Base-Base interactions energy: -293.842 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.741 local terms energy: -141.042716 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -31.875 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: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -407.536544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.536544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.692216 (E_RNA) where: Base-Base interactions energy: -283.439 where: short stacking energy: -117.328 Base-Backbone interact. energy: -0.004 local terms energy: -124.248396 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -36.345 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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -400.752363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.752363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.862426 (E_RNA) where: Base-Base interactions energy: -272.127 where: short stacking energy: -124.781 Base-Backbone interact. energy: -0.390 local terms energy: -128.344903 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -40.737 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -400.396823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.396823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.663449 (E_RNA) where: Base-Base interactions energy: -283.752 where: short stacking energy: -117.336 Base-Backbone interact. energy: 1.691 local terms energy: -118.602828 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -32.875 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -312.655075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.655075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.764711 (E_RNA) where: Base-Base interactions energy: -195.125 where: short stacking energy: -77.901 Base-Backbone interact. energy: -0.327 local terms energy: -117.313305 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -307.033488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.033488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.106628 (E_RNA) where: Base-Base interactions energy: -206.613 where: short stacking energy: -81.009 Base-Backbone interact. energy: 0.149 local terms energy: -100.642185 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -18.062 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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -459.061754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.061754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.127994 (E_RNA) where: Base-Base interactions energy: -322.344 where: short stacking energy: -139.721 Base-Backbone interact. energy: -0.007 local terms energy: -136.777286 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -42.258 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: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -461.631167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.631167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.716494 (E_RNA) where: Base-Base interactions energy: -323.658 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.095 local terms energy: -137.963279 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -425.768758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.768758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.992206 (E_RNA) where: Base-Base interactions energy: -290.797 where: short stacking energy: -134.484 Base-Backbone interact. energy: -0.006 local terms energy: -135.189258 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -37.216 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: 316 Temperature: 1.050000 Total energy: -437.294774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.294774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.582566 (E_RNA) where: Base-Base interactions energy: -296.787 where: short stacking energy: -131.452 Base-Backbone interact. energy: -0.340 local terms energy: -140.455375 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -41.895 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: 316 Temperature: 1.100000 Total energy: -440.509008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.509008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.649390 (E_RNA) where: Base-Base interactions energy: -303.301 where: short stacking energy: -124.315 Base-Backbone interact. energy: -0.344 local terms energy: -137.003875 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -38.033 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -417.429504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.429504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.538407 (E_RNA) where: Base-Base interactions energy: -286.177 where: short stacking energy: -127.209 Base-Backbone interact. energy: -0.311 local terms energy: -131.050386 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -38.188 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: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -397.058349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.058349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.200250 (E_RNA) where: Base-Base interactions energy: -275.430 where: short stacking energy: -108.427 Base-Backbone interact. energy: -0.050 local terms energy: -121.719985 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -32.530 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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -362.112163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.112163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.175124 (E_RNA) where: Base-Base interactions energy: -255.809 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.141 local terms energy: -106.225701 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -24.867 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: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -312.990732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.990732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.057222 (E_RNA) where: Base-Base interactions energy: -216.355 where: short stacking energy: -95.553 Base-Backbone interact. energy: -0.320 local terms energy: -96.382095 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -299.090223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.090223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.435377 (E_RNA) where: Base-Base interactions energy: -198.999 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.665 local terms energy: -99.770995 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -20.296 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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -445.272752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.272752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.412939 (E_RNA) where: Base-Base interactions energy: -301.998 where: short stacking energy: -133.202 Base-Backbone interact. energy: -0.387 local terms energy: -143.027908 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -443.761640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.761640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.141868 (E_RNA) where: Base-Base interactions energy: -304.547 where: short stacking energy: -130.447 Base-Backbone interact. energy: -0.946 local terms energy: -138.648501 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -423.616161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.616161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.645599 (E_RNA) where: Base-Base interactions energy: -288.650 where: short stacking energy: -130.329 Base-Backbone interact. energy: -0.054 local terms energy: -134.941404 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -39.429 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -430.783471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.783471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.800014 (E_RNA) where: Base-Base interactions energy: -293.955 where: short stacking energy: -135.320 Base-Backbone interact. energy: -0.023 local terms energy: -136.822842 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -434.123605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.123605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.304309 (E_RNA) where: Base-Base interactions energy: -295.586 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.014 local terms energy: -138.704567 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -410.095426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.095426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.407780 (E_RNA) where: Base-Base interactions energy: -278.582 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.601 local terms energy: -131.225622 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -33.731 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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -417.086154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.086154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.107838 (E_RNA) where: Base-Base interactions energy: -289.677 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.396 local terms energy: -127.034510 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -331.528181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.528181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.528181 (E_RNA) where: Base-Base interactions energy: -230.374 where: short stacking energy: -107.900 Base-Backbone interact. energy: -0.304 local terms energy: -100.850714 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -347.888290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.888290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.856709 (E_RNA) where: Base-Base interactions energy: -232.816 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.169 local terms energy: -115.871384 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -331.387786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.387786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.488830 (E_RNA) where: Base-Base interactions energy: -217.957 where: short stacking energy: -95.907 Base-Backbone interact. energy: -0.200 local terms energy: -113.332147 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -464.305626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.305626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.510787 (E_RNA) where: Base-Base interactions energy: -324.292 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.191 local terms energy: -140.027577 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -440.562068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.562068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.687716 (E_RNA) where: Base-Base interactions energy: -300.746 where: short stacking energy: -128.932 Base-Backbone interact. energy: -0.246 local terms energy: -139.694986 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -39.011 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -415.873843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.873843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.887601 (E_RNA) where: Base-Base interactions energy: -287.722 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.530 local terms energy: -127.636005 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -35.428 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -434.931738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.931738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.637190 (E_RNA) where: Base-Base interactions energy: -300.160 where: short stacking energy: -128.310 Base-Backbone interact. energy: 0.709 local terms energy: -136.186422 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -40.172 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -427.313274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.313274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.380382 (E_RNA) where: Base-Base interactions energy: -299.899 where: short stacking energy: -131.526 Base-Backbone interact. energy: 1.520 local terms energy: -129.001404 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -35.883 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: 318 Temperature: 1.150000 Total energy: -407.634242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.634242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.846890 (E_RNA) where: Base-Base interactions energy: -273.525 where: short stacking energy: -119.762 Base-Backbone interact. energy: -0.747 local terms energy: -133.574151 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -379.896449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.896449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.497672 (E_RNA) where: Base-Base interactions energy: -259.471 where: short stacking energy: -106.248 Base-Backbone interact. energy: -0.039 local terms energy: -120.987999 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -361.943877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.943877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.200168 (E_RNA) where: Base-Base interactions energy: -252.313 where: short stacking energy: -106.571 Base-Backbone interact. energy: 0.086 local terms energy: -109.973028 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -24.162 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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -361.534598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.534598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.565528 (E_RNA) where: Base-Base interactions energy: -245.586 where: short stacking energy: -107.579 Base-Backbone interact. energy: 1.287 local terms energy: -117.266566 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -26.007 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: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -332.935013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.935013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.071956 (E_RNA) where: Base-Base interactions energy: -233.363 where: short stacking energy: -102.359 Base-Backbone interact. energy: -0.119 local terms energy: -99.589679 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -462.062334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.062334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.134572 (E_RNA) where: Base-Base interactions energy: -318.287 where: short stacking energy: -146.468 Base-Backbone interact. energy: -0.032 local terms energy: -143.815094 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -41.720 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -461.588923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.588923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.627547 (E_RNA) where: Base-Base interactions energy: -311.016 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.802 local terms energy: -149.809295 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -43.977 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -427.882043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.882043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.882043 (E_RNA) where: Base-Base interactions energy: -304.289 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.271 local terms energy: -123.322251 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -33.026 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -434.817140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.817140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.936787 (E_RNA) where: Base-Base interactions energy: -300.039 where: short stacking energy: -129.289 Base-Backbone interact. energy: -0.534 local terms energy: -134.363081 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -38.661 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: 319 Temperature: 1.100000 Total energy: -424.546421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.546421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.570208 (E_RNA) where: Base-Base interactions energy: -287.164 where: short stacking energy: -129.656 Base-Backbone interact. energy: -0.210 local terms energy: -137.196038 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -393.029540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.029540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.311168 (E_RNA) where: Base-Base interactions energy: -258.973 where: short stacking energy: -119.396 Base-Backbone interact. energy: -0.400 local terms energy: -133.938095 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -33.729 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: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -376.776690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.776690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.069736 (E_RNA) where: Base-Base interactions energy: -260.234 where: short stacking energy: -110.394 Base-Backbone interact. energy: -0.119 local terms energy: -116.717253 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -26.119 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -353.903104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.903104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.252416 (E_RNA) where: Base-Base interactions energy: -234.487 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.059 local terms energy: -119.706859 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -318.795602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.795602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.842739 (E_RNA) where: Base-Base interactions energy: -214.168 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.158 local terms energy: -104.515941 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -338.840101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.840101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.096120 (E_RNA) where: Base-Base interactions energy: -228.001 where: short stacking energy: -99.773 Base-Backbone interact. energy: 3.373 local terms energy: -114.468419 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -29.249 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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -444.177985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.177985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.223374 (E_RNA) where: Base-Base interactions energy: -303.376 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.359 local terms energy: -140.488515 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -38.181 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: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -449.165043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.165043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.478881 (E_RNA) where: Base-Base interactions energy: -305.650 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.647 local terms energy: -143.181722 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -43.915 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -449.700406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.700406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.829931 (E_RNA) where: Base-Base interactions energy: -308.838 where: short stacking energy: -126.593 Base-Backbone interact. energy: -0.162 local terms energy: -140.830633 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -34.583 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -427.568027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.568027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.637096 (E_RNA) where: Base-Base interactions energy: -295.656 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.016 local terms energy: -131.965042 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -36.833 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -424.380882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.380882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.539036 (E_RNA) where: Base-Base interactions energy: -291.931 where: short stacking energy: -136.515 Base-Backbone interact. energy: 1.041 local terms energy: -133.648869 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -38.227 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -399.329984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.329984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.403726 (E_RNA) where: Base-Base interactions energy: -277.629 where: short stacking energy: -124.728 Base-Backbone interact. energy: -0.529 local terms energy: -121.245400 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -393.670705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.670705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.774314 (E_RNA) where: Base-Base interactions energy: -283.496 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.881 local terms energy: -109.397611 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -392.740534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.740534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.971770 (E_RNA) where: Base-Base interactions energy: -269.596 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.009 local terms energy: -123.367318 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -32.127 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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -346.423470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.423470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.571632 (E_RNA) where: Base-Base interactions energy: -235.695 where: short stacking energy: -113.282 Base-Backbone interact. energy: -1.085 local terms energy: -109.791954 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -307.155402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.155402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.272786 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -96.540 Base-Backbone interact. energy: -0.060 local terms energy: -114.056594 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -24.384 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -445.229206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.229206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.353286 (E_RNA) where: Base-Base interactions energy: -298.889 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.703 local terms energy: -145.761429 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -452.728354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.728354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.757372 (E_RNA) where: Base-Base interactions energy: -313.714 where: short stacking energy: -151.999 Base-Backbone interact. energy: -0.002 local terms energy: -139.041973 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -448.023456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.023456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.122865 (E_RNA) where: Base-Base interactions energy: -300.995 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.012 local terms energy: -147.115835 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -423.111597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.111597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.437611 (E_RNA) where: Base-Base interactions energy: -291.945 where: short stacking energy: -128.985 Base-Backbone interact. energy: -0.141 local terms energy: -131.351709 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -422.658319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.658319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.658319 (E_RNA) where: Base-Base interactions energy: -297.555 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.631 local terms energy: -124.472710 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -406.650264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.650264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.691197 (E_RNA) where: Base-Base interactions energy: -274.311 where: short stacking energy: -119.319 Base-Backbone interact. energy: -0.126 local terms energy: -132.254795 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -30.100 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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -388.135205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.135205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.334020 (E_RNA) where: Base-Base interactions energy: -274.018 where: short stacking energy: -122.176 Base-Backbone interact. energy: -0.020 local terms energy: -114.295216 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -384.567126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.567126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.794912 (E_RNA) where: Base-Base interactions energy: -261.426 where: short stacking energy: -109.144 Base-Backbone interact. energy: -0.242 local terms energy: -123.126709 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -403.224002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.224002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.421896 (E_RNA) where: Base-Base interactions energy: -285.105 where: short stacking energy: -122.848 Base-Backbone interact. energy: 3.039 local terms energy: -121.355708 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -33.925 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: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -297.787169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.787169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.318877 (E_RNA) where: Base-Base interactions energy: -184.899 where: short stacking energy: -76.473 Base-Backbone interact. energy: -0.486 local terms energy: -112.933646 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -21.761 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: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -463.012851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.012851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.032741 (E_RNA) where: Base-Base interactions energy: -317.295 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.683 local terms energy: -145.054569 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -45.069 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -449.677565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.677565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.126705 (E_RNA) where: Base-Base interactions energy: -314.145 where: short stacking energy: -133.621 Base-Backbone interact. energy: 1.441 local terms energy: -137.422898 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -438.837778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.837778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.181926 (E_RNA) where: Base-Base interactions energy: -312.838 where: short stacking energy: -126.605 Base-Backbone interact. energy: -0.029 local terms energy: -126.314630 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -418.302101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.302101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.513272 (E_RNA) where: Base-Base interactions energy: -284.345 where: short stacking energy: -127.862 Base-Backbone interact. energy: 0.311 local terms energy: -134.479437 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -35.963 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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -420.861229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.861229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.922153 (E_RNA) where: Base-Base interactions energy: -276.807 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.101 local terms energy: -144.013869 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -35.759 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: 322 Temperature: 1.150000 Total energy: -423.875215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.875215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.926012 (E_RNA) where: Base-Base interactions energy: -299.179 where: short stacking energy: -136.983 Base-Backbone interact. energy: -0.004 local terms energy: -124.742835 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -38.306 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -389.325996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.325996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.334239 (E_RNA) where: Base-Base interactions energy: -262.065 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.525 local terms energy: -126.744134 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -30.293 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: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -404.775492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.775492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.080044 (E_RNA) where: Base-Base interactions energy: -273.183 where: short stacking energy: -107.201 Base-Backbone interact. energy: -0.104 local terms energy: -131.792956 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -34.573 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: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -355.437076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.437076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.439947 (E_RNA) where: Base-Base interactions energy: -257.521 where: short stacking energy: -106.740 Base-Backbone interact. energy: -0.297 local terms energy: -97.621406 where: bonds (distance) C4'-P energy: -7.648 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -25.410 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -314.310955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.310955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.344671 (E_RNA) where: Base-Base interactions energy: -214.659 where: short stacking energy: -96.337 Base-Backbone interact. energy: -0.168 local terms energy: -99.518609 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -457.055066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.055066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.055066 (E_RNA) where: Base-Base interactions energy: -311.032 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.242 local terms energy: -145.781212 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -44.458 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: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -452.609679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.609679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.296467 (E_RNA) where: Base-Base interactions energy: -310.834 where: short stacking energy: -133.628 Base-Backbone interact. energy: -0.047 local terms energy: -142.415272 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -41.514 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: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -430.989122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.989122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.524390 (E_RNA) where: Base-Base interactions energy: -288.978 where: short stacking energy: -128.510 Base-Backbone interact. energy: -0.800 local terms energy: -141.746718 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -38.848 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: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -428.045919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.045919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.807037 (E_RNA) where: Base-Base interactions energy: -286.241 where: short stacking energy: -129.962 Base-Backbone interact. energy: -0.928 local terms energy: -141.638506 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -36.573 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: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -411.654553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.654553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.111443 (E_RNA) where: Base-Base interactions energy: -287.704 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.197 local terms energy: -124.210400 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -408.061302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.061302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.543743 (E_RNA) where: Base-Base interactions energy: -281.184 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.240 local terms energy: -127.120056 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -410.080755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.080755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.196104 (E_RNA) where: Base-Base interactions energy: -276.676 where: short stacking energy: -125.928 Base-Backbone interact. energy: 0.565 local terms energy: -134.084438 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -382.104380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.104380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.751628 (E_RNA) where: Base-Base interactions energy: -265.371 where: short stacking energy: -98.637 Base-Backbone interact. energy: 0.125 local terms energy: -117.505533 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -363.248542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.248542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.898197 (E_RNA) where: Base-Base interactions energy: -252.508 where: short stacking energy: -103.243 Base-Backbone interact. energy: -0.390 local terms energy: -111.000081 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -287.733126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.733126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.934882 (E_RNA) where: Base-Base interactions energy: -199.399 where: short stacking energy: -83.044 Base-Backbone interact. energy: -0.418 local terms energy: -88.117621 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -456.199638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.199638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.260849 (E_RNA) where: Base-Base interactions energy: -316.140 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.005 local terms energy: -140.115256 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -454.026300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.026300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.093604 (E_RNA) where: Base-Base interactions energy: -314.188 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.336 local terms energy: -139.569123 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -44.214 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -434.997937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.997937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.138530 (E_RNA) where: Base-Base interactions energy: -298.366 where: short stacking energy: -135.650 Base-Backbone interact. energy: -2.614 local terms energy: -134.158682 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -39.237 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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -432.501120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.501120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.673812 (E_RNA) where: Base-Base interactions energy: -299.825 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.227 local terms energy: -132.622551 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -421.439195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.439195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.596952 (E_RNA) where: Base-Base interactions energy: -291.702 where: short stacking energy: -111.151 Base-Backbone interact. energy: -0.782 local terms energy: -129.112780 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -29.147 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -409.327763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.327763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.573767 (E_RNA) where: Base-Base interactions energy: -280.863 where: short stacking energy: -116.504 Base-Backbone interact. energy: 0.156 local terms energy: -128.866618 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -403.108620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.108620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.662801 (E_RNA) where: Base-Base interactions energy: -283.908 where: short stacking energy: -124.050 Base-Backbone interact. energy: 0.372 local terms energy: -120.126759 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -375.696385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.696385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.015997 (E_RNA) where: Base-Base interactions energy: -255.369 where: short stacking energy: -116.472 Base-Backbone interact. energy: -0.066 local terms energy: -120.581331 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -354.432800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.432800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.703123 (E_RNA) where: Base-Base interactions energy: -249.343 where: short stacking energy: -99.276 Base-Backbone interact. energy: -0.177 local terms energy: -105.183623 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -26.746 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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -297.039524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.039524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.376043 (E_RNA) where: Base-Base interactions energy: -200.548 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.944 local terms energy: -95.883831 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -451.511946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.511946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.623526 (E_RNA) where: Base-Base interactions energy: -308.035 where: short stacking energy: -138.984 Base-Backbone interact. energy: 0.538 local terms energy: -144.126681 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -40.008 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: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -437.695990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.695990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.770999 (E_RNA) where: Base-Base interactions energy: -295.541 where: short stacking energy: -130.346 Base-Backbone interact. energy: -1.580 local terms energy: -140.650317 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -35.465 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -442.525239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.525239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.693370 (E_RNA) where: Base-Base interactions energy: -299.555 where: short stacking energy: -136.588 Base-Backbone interact. energy: -0.179 local terms energy: -142.959700 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -42.096 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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -435.923985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.923985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.972509 (E_RNA) where: Base-Base interactions energy: -302.811 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.736 local terms energy: -132.425461 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -423.210895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.210895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.257578 (E_RNA) where: Base-Base interactions energy: -291.542 where: short stacking energy: -126.294 Base-Backbone interact. energy: -1.086 local terms energy: -130.629154 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -395.743465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.743465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.743465 (E_RNA) where: Base-Base interactions energy: -268.401 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.177 local terms energy: -127.166049 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -400.194461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.194461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.603477 (E_RNA) where: Base-Base interactions energy: -285.768 where: short stacking energy: -128.898 Base-Backbone interact. energy: -0.109 local terms energy: -114.726576 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -394.794264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.794264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.615916 (E_RNA) where: Base-Base interactions energy: -285.280 where: short stacking energy: -124.886 Base-Backbone interact. energy: -0.328 local terms energy: -111.007901 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -32.567 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: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -364.564155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.564155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.746612 (E_RNA) where: Base-Base interactions energy: -252.248 where: short stacking energy: -97.911 Base-Backbone interact. energy: -0.290 local terms energy: -112.208297 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -264.251450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.251450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.647211 (E_RNA) where: Base-Base interactions energy: -178.414 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.344 local terms energy: -85.889703 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -13.621 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: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -468.098271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.098271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.319564 (E_RNA) where: Base-Base interactions energy: -322.053 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.021 local terms energy: -146.246201 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -431.841209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.841209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.119617 (E_RNA) where: Base-Base interactions energy: -292.720 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.088 local terms energy: -139.311820 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -38.189 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -431.201071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.201071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.375045 (E_RNA) where: Base-Base interactions energy: -297.448 where: short stacking energy: -128.217 Base-Backbone interact. energy: -0.654 local terms energy: -133.273245 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -36.328 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -428.863791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.863791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.863791 (E_RNA) where: Base-Base interactions energy: -298.426 where: short stacking energy: -118.207 Base-Backbone interact. energy: 0.773 local terms energy: -131.211301 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -432.460673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.460673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.517601 (E_RNA) where: Base-Base interactions energy: -298.729 where: short stacking energy: -128.284 Base-Backbone interact. energy: -0.028 local terms energy: -133.760783 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -38.097 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -375.332601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.332601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.387119 (E_RNA) where: Base-Base interactions energy: -256.153 where: short stacking energy: -115.011 Base-Backbone interact. energy: -0.354 local terms energy: -118.880595 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -384.438824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.438824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.459211 (E_RNA) where: Base-Base interactions energy: -267.029 where: short stacking energy: -119.214 Base-Backbone interact. energy: -0.107 local terms energy: -117.323519 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -394.386543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.386543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.917349 (E_RNA) where: Base-Base interactions energy: -275.666 where: short stacking energy: -114.740 Base-Backbone interact. energy: -0.661 local terms energy: -118.590293 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -367.068695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.068695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.154010 (E_RNA) where: Base-Base interactions energy: -243.349 where: short stacking energy: -100.868 Base-Backbone interact. energy: 0.696 local terms energy: -124.501012 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -271.951285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.951285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.347638 (E_RNA) where: Base-Base interactions energy: -187.615 where: short stacking energy: -74.855 Base-Backbone interact. energy: -0.776 local terms energy: -84.957279 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -466.289646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.289646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.670791 (E_RNA) where: Base-Base interactions energy: -322.332 where: short stacking energy: -137.116 Base-Backbone interact. energy: -0.071 local terms energy: -144.267812 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -44.826 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: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -446.433717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.433717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.747847 (E_RNA) where: Base-Base interactions energy: -310.024 where: short stacking energy: -129.482 Base-Backbone interact. energy: -0.061 local terms energy: -136.663234 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -430.821574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.821574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.018585 (E_RNA) where: Base-Base interactions energy: -297.815 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.092 local terms energy: -133.112351 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -419.112657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.112657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.151986 (E_RNA) where: Base-Base interactions energy: -285.828 where: short stacking energy: -118.519 Base-Backbone interact. energy: -0.245 local terms energy: -133.078600 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -416.361120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.361120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.446093 (E_RNA) where: Base-Base interactions energy: -294.268 where: short stacking energy: -119.291 Base-Backbone interact. energy: -1.030 local terms energy: -121.147894 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -405.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.870533 (E_RNA) where: Base-Base interactions energy: -271.046 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.010 local terms energy: -134.814382 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -398.891932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.891932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.153233 (E_RNA) where: Base-Base interactions energy: -279.904 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.779 local terms energy: -118.470722 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -368.305940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.305940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.435357 (E_RNA) where: Base-Base interactions energy: -267.678 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.285 local terms energy: -100.471899 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -4.043 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -373.181527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.181527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.456752 (E_RNA) where: Base-Base interactions energy: -250.324 where: short stacking energy: -107.191 Base-Backbone interact. energy: -0.117 local terms energy: -123.016069 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -283.727155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.727155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.938036 (E_RNA) where: Base-Base interactions energy: -197.654 where: short stacking energy: -100.768 Base-Backbone interact. energy: 0.064 local terms energy: -86.347785 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -452.192901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.192901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.417841 (E_RNA) where: Base-Base interactions energy: -302.834 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.272 local terms energy: -149.311338 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -41.967 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: 328 Temperature: 0.950000 Total energy: -434.500502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.500502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.576853 (E_RNA) where: Base-Base interactions energy: -297.388 where: short stacking energy: -134.683 Base-Backbone interact. energy: -0.670 local terms energy: -136.518499 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -32.923 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -433.448035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.448035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.742156 (E_RNA) where: Base-Base interactions energy: -295.984 where: short stacking energy: -123.558 Base-Backbone interact. energy: -0.327 local terms energy: -137.430613 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -426.697266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.697266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.792691 (E_RNA) where: Base-Base interactions energy: -292.539 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.047 local terms energy: -134.206094 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -41.889 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -409.229122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.229122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.941745 (E_RNA) where: Base-Base interactions energy: -277.619 where: short stacking energy: -128.449 Base-Backbone interact. energy: -0.481 local terms energy: -131.841750 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -398.061480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.061480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.152035 (E_RNA) where: Base-Base interactions energy: -280.795 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.978 local terms energy: -116.378270 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -29.497 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: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -394.123156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.123156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.436859 (E_RNA) where: Base-Base interactions energy: -273.494 where: short stacking energy: -117.682 Base-Backbone interact. energy: -0.097 local terms energy: -120.846107 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -371.437890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.437890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.702379 (E_RNA) where: Base-Base interactions energy: -251.345 where: short stacking energy: -100.363 Base-Backbone interact. energy: -0.239 local terms energy: -120.117709 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -380.112706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.112706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.194613 (E_RNA) where: Base-Base interactions energy: -267.213 where: short stacking energy: -126.985 Base-Backbone interact. energy: 0.238 local terms energy: -113.219015 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -277.273034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.273034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.450074 (E_RNA) where: Base-Base interactions energy: -186.667 where: short stacking energy: -92.598 Base-Backbone interact. energy: 0.454 local terms energy: -91.237379 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -451.119067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.119067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.380479 (E_RNA) where: Base-Base interactions energy: -302.975 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.014 local terms energy: -148.392168 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -41.007 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -444.164970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.164970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.258823 (E_RNA) where: Base-Base interactions energy: -313.213 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.101 local terms energy: -130.944250 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -37.272 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -429.634201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.634201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.710142 (E_RNA) where: Base-Base interactions energy: -298.473 where: short stacking energy: -126.724 Base-Backbone interact. energy: 0.052 local terms energy: -131.289430 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -427.122308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.122308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.283876 (E_RNA) where: Base-Base interactions energy: -302.630 where: short stacking energy: -126.810 Base-Backbone interact. energy: -1.121 local terms energy: -123.532663 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -410.281534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.281534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.431203 (E_RNA) where: Base-Base interactions energy: -281.175 where: short stacking energy: -123.845 Base-Backbone interact. energy: -1.204 local terms energy: -128.052214 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -39.251 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: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -412.516532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.516532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.597902 (E_RNA) where: Base-Base interactions energy: -283.582 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.212 local terms energy: -128.804241 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -389.398561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.398561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.616327 (E_RNA) where: Base-Base interactions energy: -262.746 where: short stacking energy: -113.518 Base-Backbone interact. energy: -0.018 local terms energy: -126.852785 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -37.062 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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -389.831504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.831504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.895868 (E_RNA) where: Base-Base interactions energy: -269.406 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.076 local terms energy: -120.413655 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -376.956842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.956842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.992224 (E_RNA) where: Base-Base interactions energy: -271.472 where: short stacking energy: -104.168 Base-Backbone interact. energy: -0.334 local terms energy: -105.185765 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -29.309 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -276.508212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.508212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.551255 (E_RNA) where: Base-Base interactions energy: -183.411 where: short stacking energy: -74.518 Base-Backbone interact. energy: -0.426 local terms energy: -93.714682 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -16.031 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: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -466.595896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.595896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.050236 (E_RNA) where: Base-Base interactions energy: -316.326 where: short stacking energy: -144.910 Base-Backbone interact. energy: -1.267 local terms energy: -149.457615 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -445.306621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.306621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.609776 (E_RNA) where: Base-Base interactions energy: -311.717 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.099 local terms energy: -133.793187 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -449.493273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.493273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.605914 (E_RNA) where: Base-Base interactions energy: -306.256 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.357 local terms energy: -142.993099 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -429.197367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.197367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.218646 (E_RNA) where: Base-Base interactions energy: -293.042 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.164 local terms energy: -136.012238 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -415.829408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.829408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.287963 (E_RNA) where: Base-Base interactions energy: -279.307 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.873 local terms energy: -136.108197 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -38.674 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: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -397.291287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.291287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400762 (E_RNA) where: Base-Base interactions energy: -274.790 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.872 local terms energy: -121.738748 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -30.282 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -390.651799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.651799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.933742 (E_RNA) where: Base-Base interactions energy: -263.430 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.367 local terms energy: -127.136624 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -33.481 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: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -394.689891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.689891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.783554 (E_RNA) where: Base-Base interactions energy: -266.495 where: short stacking energy: -114.481 Base-Backbone interact. energy: -0.579 local terms energy: -127.709402 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -385.089504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.089504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.598976 (E_RNA) where: Base-Base interactions energy: -280.582 where: short stacking energy: -111.488 Base-Backbone interact. energy: -0.737 local terms energy: -104.279940 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -317.865217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.865217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.115679 (E_RNA) where: Base-Base interactions energy: -217.060 where: short stacking energy: -97.775 Base-Backbone interact. energy: 0.055 local terms energy: -101.110599 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -471.767102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.767102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.131238 (E_RNA) where: Base-Base interactions energy: -322.699 where: short stacking energy: -147.252 Base-Backbone interact. energy: 0.259 local terms energy: -149.691473 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -43.410 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -448.734176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.734176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.970693 (E_RNA) where: Base-Base interactions energy: -300.025 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.605 local terms energy: -148.340703 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -425.628033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.628033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.974787 (E_RNA) where: Base-Base interactions energy: -289.149 where: short stacking energy: -120.998 Base-Backbone interact. energy: -0.093 local terms energy: -136.732178 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -424.709833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.709833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.922813 (E_RNA) where: Base-Base interactions energy: -290.011 where: short stacking energy: -136.584 Base-Backbone interact. energy: -0.757 local terms energy: -134.154387 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -41.353 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -427.993288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.993288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.086103 (E_RNA) where: Base-Base interactions energy: -299.014 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.096 local terms energy: -128.976006 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -390.192195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.192195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.274376 (E_RNA) where: Base-Base interactions energy: -266.055 where: short stacking energy: -116.999 Base-Backbone interact. energy: -0.628 local terms energy: -123.591011 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -388.496105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.496105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.601386 (E_RNA) where: Base-Base interactions energy: -259.414 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.202 local terms energy: -128.985442 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -394.025641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.025641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.271803 (E_RNA) where: Base-Base interactions energy: -275.784 where: short stacking energy: -114.709 Base-Backbone interact. energy: -0.255 local terms energy: -118.233023 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -369.528430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.528430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.938324 (E_RNA) where: Base-Base interactions energy: -248.007 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.677 local terms energy: -121.254300 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -33.037 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -363.115242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.115242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.362806 (E_RNA) where: Base-Base interactions energy: -254.225 where: short stacking energy: -108.756 Base-Backbone interact. energy: 3.495 local terms energy: -112.632487 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -462.882896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.882896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.910995 (E_RNA) where: Base-Base interactions energy: -311.022 where: short stacking energy: -149.263 Base-Backbone interact. energy: 0.204 local terms energy: -152.093414 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -467.154482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.154482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.520255 (E_RNA) where: Base-Base interactions energy: -326.787 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.009 local terms energy: -140.724974 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -430.519449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.519449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.630453 (E_RNA) where: Base-Base interactions energy: -287.409 where: short stacking energy: -128.189 Base-Backbone interact. energy: -2.150 local terms energy: -141.071918 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -39.567 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: 332 Temperature: 1.050000 Total energy: -430.112242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.112242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.185250 (E_RNA) where: Base-Base interactions energy: -305.240 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.021 local terms energy: -124.923946 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -426.152780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.152780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.538615 (E_RNA) where: Base-Base interactions energy: -297.235 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.064 local terms energy: -129.239558 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -40.647 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: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -395.974182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.974182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.049954 (E_RNA) where: Base-Base interactions energy: -274.750 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.554 local terms energy: -120.746054 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -403.749102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.749102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.898025 (E_RNA) where: Base-Base interactions energy: -276.367 where: short stacking energy: -123.490 Base-Backbone interact. energy: -0.172 local terms energy: -127.358858 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -396.956264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.956264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.291346 (E_RNA) where: Base-Base interactions energy: -273.901 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.109 local terms energy: -123.281210 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -330.008260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.008260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.210800 (E_RNA) where: Base-Base interactions energy: -222.426 where: short stacking energy: -102.013 Base-Backbone interact. energy: -0.395 local terms energy: -107.389877 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -27.180 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -351.859090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.859090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.328623 (E_RNA) where: Base-Base interactions energy: -248.873 where: short stacking energy: -103.983 Base-Backbone interact. energy: 0.578 local terms energy: -104.033944 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -24.830 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -469.103658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.103658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.239380 (E_RNA) where: Base-Base interactions energy: -330.546 where: short stacking energy: -137.694 Base-Backbone interact. energy: -0.034 local terms energy: -138.658439 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -448.852868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.852868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.200142 (E_RNA) where: Base-Base interactions energy: -301.376 where: short stacking energy: -131.978 Base-Backbone interact. energy: -0.068 local terms energy: -147.756315 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -420.987167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.987167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.987167 (E_RNA) where: Base-Base interactions energy: -286.581 where: short stacking energy: -114.285 Base-Backbone interact. energy: 0.633 local terms energy: -135.039192 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -33.822 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: 333 Temperature: 1.050000 Total energy: -430.691816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.691816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.776991 (E_RNA) where: Base-Base interactions energy: -301.143 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.493 local terms energy: -129.140897 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -408.457856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.457856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.562135 (E_RNA) where: Base-Base interactions energy: -276.896 where: short stacking energy: -121.745 Base-Backbone interact. energy: -0.060 local terms energy: -131.605754 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -396.857997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.857997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.401754 (E_RNA) where: Base-Base interactions energy: -272.371 where: short stacking energy: -122.029 Base-Backbone interact. energy: -0.108 local terms energy: -124.923083 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -391.811749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.811749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.912152 (E_RNA) where: Base-Base interactions energy: -280.896 where: short stacking energy: -106.961 Base-Backbone interact. energy: 1.767 local terms energy: -112.783247 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -322.483642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.483642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.573777 (E_RNA) where: Base-Base interactions energy: -205.401 where: short stacking energy: -91.459 Base-Backbone interact. energy: -1.127 local terms energy: -116.045713 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -395.257948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.257948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.263746 (E_RNA) where: Base-Base interactions energy: -271.980 where: short stacking energy: -132.596 Base-Backbone interact. energy: -0.164 local terms energy: -123.119323 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -37.712 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: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -363.890702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.890702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.950505 (E_RNA) where: Base-Base interactions energy: -261.128 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.565 local terms energy: -103.257580 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -459.098014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.098014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.101711 (E_RNA) where: Base-Base interactions energy: -308.107 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.196 local terms energy: -150.799222 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -458.395999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.395999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.395999 (E_RNA) where: Base-Base interactions energy: -317.275 where: short stacking energy: -137.008 Base-Backbone interact. energy: -0.341 local terms energy: -140.779176 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -38.105 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: 334 Temperature: 1.000000 Total energy: -445.197673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.197673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.303878 (E_RNA) where: Base-Base interactions energy: -302.767 where: short stacking energy: -127.393 Base-Backbone interact. energy: 0.507 local terms energy: -143.043412 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -420.062357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.062357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.154590 (E_RNA) where: Base-Base interactions energy: -285.270 where: short stacking energy: -117.490 Base-Backbone interact. energy: -1.239 local terms energy: -133.644962 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -39.867 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -426.588796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.588796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.802486 (E_RNA) where: Base-Base interactions energy: -285.037 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.001 local terms energy: -141.764621 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -41.256 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: 334 Temperature: 1.150000 Total energy: -414.639393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.639393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.982078 (E_RNA) where: Base-Base interactions energy: -302.985 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.231 local terms energy: -111.766554 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -332.299621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.299621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.346012 (E_RNA) where: Base-Base interactions energy: -215.280 where: short stacking energy: -104.471 Base-Backbone interact. energy: -0.507 local terms energy: -116.558824 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -397.706513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.706513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.477499 (E_RNA) where: Base-Base interactions energy: -282.504 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.938 local terms energy: -115.035106 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -38.194 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -363.632466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.632466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.835039 (E_RNA) where: Base-Base interactions energy: -261.520 where: short stacking energy: -112.720 Base-Backbone interact. energy: -0.501 local terms energy: -101.813685 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -32.241 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: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -333.438268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.438268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.745911 (E_RNA) where: Base-Base interactions energy: -246.102 where: short stacking energy: -99.966 Base-Backbone interact. energy: 0.633 local terms energy: -88.277478 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -20.735 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -451.358975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.358975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.400578 (E_RNA) where: Base-Base interactions energy: -311.532 where: short stacking energy: -140.069 Base-Backbone interact. energy: 0.279 local terms energy: -140.147761 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -450.954555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.954555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.954555 (E_RNA) where: Base-Base interactions energy: -306.500 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.379 local terms energy: -144.075858 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -43.163 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -454.051174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.051174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.196337 (E_RNA) where: Base-Base interactions energy: -312.984 where: short stacking energy: -134.552 Base-Backbone interact. energy: -0.074 local terms energy: -141.138268 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -42.413 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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -426.278032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.278032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.321145 (E_RNA) where: Base-Base interactions energy: -295.552 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.094 local terms energy: -130.674345 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -418.467970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.467970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.791524 (E_RNA) where: Base-Base interactions energy: -289.821 where: short stacking energy: -112.308 Base-Backbone interact. energy: 0.343 local terms energy: -129.313282 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -410.075747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.075747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.373108 (E_RNA) where: Base-Base interactions energy: -280.545 where: short stacking energy: -111.891 Base-Backbone interact. energy: -0.205 local terms energy: -129.623143 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -335.395854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.395854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.705518 (E_RNA) where: Base-Base interactions energy: -226.357 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.567 local terms energy: -108.781572 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -355.338243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.338243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.574242 (E_RNA) where: Base-Base interactions energy: -236.474 where: short stacking energy: -103.948 Base-Backbone interact. energy: -1.089 local terms energy: -118.011656 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -23.517 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -389.054300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.054300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.362211 (E_RNA) where: Base-Base interactions energy: -263.683 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.644 local terms energy: -125.035068 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -36.180 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: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -354.196858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.196858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.216459 (E_RNA) where: Base-Base interactions energy: -247.725 where: short stacking energy: -106.666 Base-Backbone interact. energy: -0.178 local terms energy: -106.313972 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -29.231 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: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -459.721065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.721065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.928498 (E_RNA) where: Base-Base interactions energy: -316.293 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.345 local terms energy: -143.289783 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -448.577903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.577903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.066465 (E_RNA) where: Base-Base interactions energy: -305.771 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.621 local terms energy: -142.674070 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -38.261 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -443.576431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.576431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.608096 (E_RNA) where: Base-Base interactions energy: -316.897 where: short stacking energy: -135.469 Base-Backbone interact. energy: -1.440 local terms energy: -125.271065 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -447.371749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.371749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.475540 (E_RNA) where: Base-Base interactions energy: -300.908 where: short stacking energy: -136.877 Base-Backbone interact. energy: -0.502 local terms energy: -146.066038 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -40.851 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: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -421.205430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.205430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.284490 (E_RNA) where: Base-Base interactions energy: -292.075 where: short stacking energy: -125.236 Base-Backbone interact. energy: -1.231 local terms energy: -127.979002 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -402.330233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.330233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.607608 (E_RNA) where: Base-Base interactions energy: -280.706 where: short stacking energy: -106.984 Base-Backbone interact. energy: -0.782 local terms energy: -121.119536 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -29.533 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -412.084778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.084778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.095464 (E_RNA) where: Base-Base interactions energy: -282.614 where: short stacking energy: -135.347 Base-Backbone interact. energy: -0.107 local terms energy: -129.374999 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -40.918 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -335.108510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.108510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.443461 (E_RNA) where: Base-Base interactions energy: -228.047 where: short stacking energy: -98.005 Base-Backbone interact. energy: -1.020 local terms energy: -106.376169 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -377.578569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.578569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.597648 (E_RNA) where: Base-Base interactions energy: -257.999 where: short stacking energy: -110.199 Base-Backbone interact. energy: 0.040 local terms energy: -119.639485 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -35.268 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -301.518503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.518503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.696815 (E_RNA) where: Base-Base interactions energy: -195.171 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.034 local terms energy: -106.491808 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -25.236 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -464.533616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.533616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.750098 (E_RNA) where: Base-Base interactions energy: -317.723 where: short stacking energy: -146.151 Base-Backbone interact. energy: -0.583 local terms energy: -146.443544 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -43.300 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: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -457.386655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.386655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.450732 (E_RNA) where: Base-Base interactions energy: -303.825 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.078 local terms energy: -153.547325 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -451.160221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.160221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.167376 (E_RNA) where: Base-Base interactions energy: -309.642 where: short stacking energy: -139.905 Base-Backbone interact. energy: -0.104 local terms energy: -141.421334 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -438.938726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.938726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.109923 (E_RNA) where: Base-Base interactions energy: -301.929 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.471 local terms energy: -136.710472 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -420.807117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.807117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.080070 (E_RNA) where: Base-Base interactions energy: -290.769 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.170 local terms energy: -130.140973 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -34.460 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -407.924552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.924552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.321698 (E_RNA) where: Base-Base interactions energy: -278.162 where: short stacking energy: -135.586 Base-Backbone interact. energy: -0.573 local terms energy: -129.585933 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -400.020430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.020430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.345670 (E_RNA) where: Base-Base interactions energy: -275.130 where: short stacking energy: -132.375 Base-Backbone interact. energy: -0.540 local terms energy: -124.675531 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -388.789474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.789474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.190649 (E_RNA) where: Base-Base interactions energy: -272.705 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.070 local terms energy: -116.415258 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -335.864975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.864975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.567567 (E_RNA) where: Base-Base interactions energy: -225.377 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.595 local terms energy: -110.595833 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -299.389549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.389549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.242934 (E_RNA) where: Base-Base interactions energy: -200.425 where: short stacking energy: -87.579 Base-Backbone interact. energy: -0.099 local terms energy: -99.719135 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -18.448 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: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -457.234368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.234368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.545192 (E_RNA) where: Base-Base interactions energy: -316.407 where: short stacking energy: -147.473 Base-Backbone interact. energy: -0.034 local terms energy: -141.103576 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -457.387166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.387166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.722534 (E_RNA) where: Base-Base interactions energy: -311.221 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.129 local terms energy: -146.372575 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -444.040754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.040754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.051305 (E_RNA) where: Base-Base interactions energy: -306.423 where: short stacking energy: -134.430 Base-Backbone interact. energy: -0.130 local terms energy: -137.497619 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -22.346 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: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -434.447789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.447789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.258602 (E_RNA) where: Base-Base interactions energy: -290.855 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.076 local terms energy: -144.327805 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -409.996315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.996315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.128781 (E_RNA) where: Base-Base interactions energy: -286.604 where: short stacking energy: -125.619 Base-Backbone interact. energy: 2.516 local terms energy: -126.040598 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -35.105 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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -425.702035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.702035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.702035 (E_RNA) where: Base-Base interactions energy: -286.334 where: short stacking energy: -131.148 Base-Backbone interact. energy: -0.079 local terms energy: -139.288490 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -375.574638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.574638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.689734 (E_RNA) where: Base-Base interactions energy: -251.654 where: short stacking energy: -106.751 Base-Backbone interact. energy: -0.771 local terms energy: -123.265129 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -32.560 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: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -393.297727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.297727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.449368 (E_RNA) where: Base-Base interactions energy: -274.460 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.242 local terms energy: -118.747436 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -352.485470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.485470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.653681 (E_RNA) where: Base-Base interactions energy: -249.444 where: short stacking energy: -113.286 Base-Backbone interact. energy: -0.214 local terms energy: -102.995166 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -291.631312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.631312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.941841 (E_RNA) where: Base-Base interactions energy: -187.649 where: short stacking energy: -93.056 Base-Backbone interact. energy: -0.338 local terms energy: -103.954530 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -19.051 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -451.988946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.988946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.032040 (E_RNA) where: Base-Base interactions energy: -309.658 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.336 local terms energy: -142.038100 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -443.367041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.367041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.516668 (E_RNA) where: Base-Base interactions energy: -297.402 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.056 local terms energy: -146.057879 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -432.319945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.319945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.363565 (E_RNA) where: Base-Base interactions energy: -296.334 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.010 local terms energy: -136.019407 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -442.142470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.142470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.345056 (E_RNA) where: Base-Base interactions energy: -305.553 where: short stacking energy: -143.023 Base-Backbone interact. energy: 0.434 local terms energy: -137.226017 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -419.017612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.017612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.524697 (E_RNA) where: Base-Base interactions energy: -289.027 where: short stacking energy: -134.843 Base-Backbone interact. energy: -0.246 local terms energy: -130.251911 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -36.927 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: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -416.800311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.800311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.336628 (E_RNA) where: Base-Base interactions energy: -295.960 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.113 local terms energy: -121.263909 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -386.825037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.825037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.322976 (E_RNA) where: Base-Base interactions energy: -266.878 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.787 local terms energy: -119.657970 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -407.437256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.437256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.572348 (E_RNA) where: Base-Base interactions energy: -290.494 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.350 local terms energy: -116.728382 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -37.295 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -370.479741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.479741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.543153 (E_RNA) where: Base-Base interactions energy: -261.042 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.360 local terms energy: -109.141757 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -308.842500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.842500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.850409 (E_RNA) where: Base-Base interactions energy: -202.840 where: short stacking energy: -86.704 Base-Backbone interact. energy: -0.238 local terms energy: -105.772368 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -23.575 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -456.244900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.244900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.266714 (E_RNA) where: Base-Base interactions energy: -305.179 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.891 local terms energy: -150.196143 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -453.445938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.445938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.685883 (E_RNA) where: Base-Base interactions energy: -309.025 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.005 local terms energy: -144.656431 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -444.024765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.024765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.221083 (E_RNA) where: Base-Base interactions energy: -300.608 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.216 local terms energy: -143.396753 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -41.371 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: 340 Temperature: 1.050000 Total energy: -420.647249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.647249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.782129 (E_RNA) where: Base-Base interactions energy: -284.203 where: short stacking energy: -122.707 Base-Backbone interact. energy: -0.478 local terms energy: -136.101142 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -38.518 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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -422.287198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.287198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.567543 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -130.386 Base-Backbone interact. energy: -0.245 local terms energy: -131.568294 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -364.819001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.819001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.988052 (E_RNA) where: Base-Base interactions energy: -251.142 where: short stacking energy: -106.800 Base-Backbone interact. energy: -0.485 local terms energy: -113.361477 where: bonds (distance) C4'-P energy: -8.946 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -398.324036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.324036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.672176 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.102 local terms energy: -121.629401 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -34.088 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -391.027819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.027819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.102470 (E_RNA) where: Base-Base interactions energy: -266.812 where: short stacking energy: -109.757 Base-Backbone interact. energy: -0.485 local terms energy: -123.805103 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -379.287805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.287805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.730336 (E_RNA) where: Base-Base interactions energy: -261.902 where: short stacking energy: -115.936 Base-Backbone interact. energy: -0.378 local terms energy: -117.450579 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -345.171499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.171499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.432175 (E_RNA) where: Base-Base interactions energy: -221.045 where: short stacking energy: -103.095 Base-Backbone interact. energy: 1.427 local terms energy: -125.815032 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -457.782019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.782019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.843362 (E_RNA) where: Base-Base interactions energy: -316.520 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.009 local terms energy: -141.314231 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -436.695122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.695122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.928976 (E_RNA) where: Base-Base interactions energy: -300.694 where: short stacking energy: -138.985 Base-Backbone interact. energy: -0.124 local terms energy: -136.111024 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -448.619423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.619423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.905844 (E_RNA) where: Base-Base interactions energy: -311.628 where: short stacking energy: -131.925 Base-Backbone interact. energy: -0.406 local terms energy: -136.871545 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -38.456 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -429.412044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.412044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.622823 (E_RNA) where: Base-Base interactions energy: -292.278 where: short stacking energy: -119.739 Base-Backbone interact. energy: -0.114 local terms energy: -137.230951 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -427.007741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.007741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.805627 (E_RNA) where: Base-Base interactions energy: -297.455 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.186 local terms energy: -130.164222 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -413.904829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.904829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.904829 (E_RNA) where: Base-Base interactions energy: -281.307 where: short stacking energy: -115.229 Base-Backbone interact. energy: -0.982 local terms energy: -131.615859 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -375.489264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.489264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.704335 (E_RNA) where: Base-Base interactions energy: -265.931 where: short stacking energy: -111.001 Base-Backbone interact. energy: -0.183 local terms energy: -109.590933 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -367.335413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.335413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.670729 (E_RNA) where: Base-Base interactions energy: -262.963 where: short stacking energy: -116.804 Base-Backbone interact. energy: 2.506 local terms energy: -107.214130 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -355.970361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.970361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.378162 (E_RNA) where: Base-Base interactions energy: -254.527 where: short stacking energy: -105.665 Base-Backbone interact. energy: 0.228 local terms energy: -103.079392 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -22.342 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: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -355.849925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.849925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.894687 (E_RNA) where: Base-Base interactions energy: -252.428 where: short stacking energy: -116.123 Base-Backbone interact. energy: -1.766 local terms energy: -101.700737 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -34.109 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: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -457.791556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.791556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.939927 (E_RNA) where: Base-Base interactions energy: -312.911 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.001 local terms energy: -145.028052 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -448.222147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.222147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.561280 (E_RNA) where: Base-Base interactions energy: -309.987 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.025 local terms energy: -138.548799 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -42.348 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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -437.927997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.927997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.371744 (E_RNA) where: Base-Base interactions energy: -296.231 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.120 local terms energy: -142.021230 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -444.824229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.824229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.082107 (E_RNA) where: Base-Base interactions energy: -303.695 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.495 local terms energy: -140.892050 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -408.747875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.747875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.079411 (E_RNA) where: Base-Base interactions energy: -287.404 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.005 local terms energy: -121.669585 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -37.685 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -423.902046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.902046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.986618 (E_RNA) where: Base-Base interactions energy: -292.067 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.007 local terms energy: -131.912944 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -43.336 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: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -391.377679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.377679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.473369 (E_RNA) where: Base-Base interactions energy: -272.780 where: short stacking energy: -115.376 Base-Backbone interact. energy: -0.262 local terms energy: -118.431497 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -328.617934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.993208 (E_RNA) where: Base-Base interactions energy: -226.920 where: short stacking energy: -99.967 Base-Backbone interact. energy: 0.592 local terms energy: -102.665033 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -24.857 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: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -376.616856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.616856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.967947 (E_RNA) where: Base-Base interactions energy: -265.670 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.406 local terms energy: -110.891728 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -343.482548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.482548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.590336 (E_RNA) where: Base-Base interactions energy: -236.282 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.261 local terms energy: -107.047074 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -457.916261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.916261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.126241 (E_RNA) where: Base-Base interactions energy: -311.403 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.182 local terms energy: -146.541060 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -457.943972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.943972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.943972 (E_RNA) where: Base-Base interactions energy: -320.247 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.139 local terms energy: -137.558012 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -446.107886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.107886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.749477 (E_RNA) where: Base-Base interactions energy: -301.210 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.420 local terms energy: -145.120009 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -432.153025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.153025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.168633 (E_RNA) where: Base-Base interactions energy: -299.091 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.265 local terms energy: -132.812098 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -422.318423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.318423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.501603 (E_RNA) where: Base-Base interactions energy: -299.713 where: short stacking energy: -124.499 Base-Backbone interact. energy: 0.408 local terms energy: -123.196559 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -33.148 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -399.788916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.788916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.945894 (E_RNA) where: Base-Base interactions energy: -271.030 where: short stacking energy: -119.296 Base-Backbone interact. energy: -1.446 local terms energy: -127.469196 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -31.884 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -385.935668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.935668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.013318 (E_RNA) where: Base-Base interactions energy: -263.585 where: short stacking energy: -110.425 Base-Backbone interact. energy: -0.907 local terms energy: -121.521126 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -388.437330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.437330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.446001 (E_RNA) where: Base-Base interactions energy: -264.959 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.326 local terms energy: -123.160581 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -324.472335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.472335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.550709 (E_RNA) where: Base-Base interactions energy: -216.550 where: short stacking energy: -80.967 Base-Backbone interact. energy: -0.295 local terms energy: -107.706010 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -14.677 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: 343 Temperature: 1.350000 Total energy: -292.615625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.615625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.777206 (E_RNA) where: Base-Base interactions energy: -196.204 where: short stacking energy: -82.552 Base-Backbone interact. energy: -0.632 local terms energy: -95.940786 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -463.785010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.785010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.966811 (E_RNA) where: Base-Base interactions energy: -321.515 where: short stacking energy: -134.870 Base-Backbone interact. energy: -1.327 local terms energy: -141.124946 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -36.494 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: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -453.473759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.473759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.674504 (E_RNA) where: Base-Base interactions energy: -310.963 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.116 local terms energy: -142.596401 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -434.280073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.280073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.429079 (E_RNA) where: Base-Base interactions energy: -296.205 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.610 local terms energy: -137.614651 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -41.065 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: 344 Temperature: 1.050000 Total energy: -423.045040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.045040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.219761 (E_RNA) where: Base-Base interactions energy: -296.169 where: short stacking energy: -124.797 Base-Backbone interact. energy: -0.266 local terms energy: -126.784668 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -425.563226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.563226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.659451 (E_RNA) where: Base-Base interactions energy: -294.189 where: short stacking energy: -121.569 Base-Backbone interact. energy: -0.243 local terms energy: -131.227731 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -35.688 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: 344 Temperature: 1.150000 Total energy: -404.848373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.848373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.028441 (E_RNA) where: Base-Base interactions energy: -286.285 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.023 local terms energy: -118.720779 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -402.320048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.320048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.441714 (E_RNA) where: Base-Base interactions energy: -269.399 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.556 local terms energy: -132.486682 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -379.589609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.589609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.671875 (E_RNA) where: Base-Base interactions energy: -266.710 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.141 local terms energy: -112.820630 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -29.469 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: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -300.409869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.409869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.492945 (E_RNA) where: Base-Base interactions energy: -191.052 where: short stacking energy: -91.137 Base-Backbone interact. energy: -0.061 local terms energy: -109.379599 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -308.883766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.883766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.952708 (E_RNA) where: Base-Base interactions energy: -205.144 where: short stacking energy: -101.412 Base-Backbone interact. energy: -0.167 local terms energy: -103.641743 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -23.679 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: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -461.835830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.835830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.907997 (E_RNA) where: Base-Base interactions energy: -318.514 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.137 local terms energy: -143.256752 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -450.244098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.244098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.397907 (E_RNA) where: Base-Base interactions energy: -302.325 where: short stacking energy: -133.319 Base-Backbone interact. energy: -0.609 local terms energy: -147.463670 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -40.835 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -451.068593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.068593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.112078 (E_RNA) where: Base-Base interactions energy: -299.114 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.778 local terms energy: -151.219844 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -42.693 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: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -436.139819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.139819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.704391 (E_RNA) where: Base-Base interactions energy: -316.078 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.031 local terms energy: -120.595305 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -423.458811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.458811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.578734 (E_RNA) where: Base-Base interactions energy: -294.200 where: short stacking energy: -125.631 Base-Backbone interact. energy: 0.751 local terms energy: -130.130070 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -403.514723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.514723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.597428 (E_RNA) where: Base-Base interactions energy: -271.888 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.300 local terms energy: -131.409781 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -33.647 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: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -399.843963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.843963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.851051 (E_RNA) where: Base-Base interactions energy: -265.678 where: short stacking energy: -107.196 Base-Backbone interact. energy: -0.162 local terms energy: -134.010493 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -30.080 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -377.360205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.360205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.428224 (E_RNA) where: Base-Base interactions energy: -254.285 where: short stacking energy: -101.729 Base-Backbone interact. energy: -0.156 local terms energy: -122.987254 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -321.090936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.090936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.624446 (E_RNA) where: Base-Base interactions energy: -220.700 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.515 local terms energy: -100.408963 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -21.461 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -294.844389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.844389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.967463 (E_RNA) where: Base-Base interactions energy: -195.270 where: short stacking energy: -90.830 Base-Backbone interact. energy: -0.238 local terms energy: -99.460177 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -20.269 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -465.325663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.325663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.326464 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.006 local terms energy: -141.255882 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -445.439040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.439040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.552438 (E_RNA) where: Base-Base interactions energy: -305.967 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.223 local terms energy: -139.362768 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -440.907699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.907699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.419039 (E_RNA) where: Base-Base interactions energy: -301.603 where: short stacking energy: -142.532 Base-Backbone interact. energy: 0.598 local terms energy: -140.413874 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -416.396787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.396787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.642432 (E_RNA) where: Base-Base interactions energy: -275.031 where: short stacking energy: -131.052 Base-Backbone interact. energy: -0.622 local terms energy: -140.989557 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -418.014899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.014899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.292320 (E_RNA) where: Base-Base interactions energy: -283.496 where: short stacking energy: -120.038 Base-Backbone interact. energy: -1.216 local terms energy: -133.580418 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -37.726 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: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -425.129497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.129497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.147185 (E_RNA) where: Base-Base interactions energy: -292.022 where: short stacking energy: -124.832 Base-Backbone interact. energy: -1.708 local terms energy: -131.416835 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -33.883 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -392.831714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.831714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.958973 (E_RNA) where: Base-Base interactions energy: -268.982 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.534 local terms energy: -123.443215 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -376.893947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.893947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.055713 (E_RNA) where: Base-Base interactions energy: -258.735 where: short stacking energy: -108.807 Base-Backbone interact. energy: -0.524 local terms energy: -117.796267 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -28.409 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -312.347997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.347997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.958205 (E_RNA) where: Base-Base interactions energy: -203.156 where: short stacking energy: -89.949 Base-Backbone interact. energy: -0.211 local terms energy: -109.591035 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -279.218624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.218624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.326789 (E_RNA) where: Base-Base interactions energy: -176.620 where: short stacking energy: -77.319 Base-Backbone interact. energy: -1.440 local terms energy: -101.266401 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -461.644972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.644972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.911588 (E_RNA) where: Base-Base interactions energy: -308.614 where: short stacking energy: -146.499 Base-Backbone interact. energy: 0.293 local terms energy: -153.590206 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -454.263036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.263036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.555296 (E_RNA) where: Base-Base interactions energy: -315.793 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.101 local terms energy: -138.661937 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -445.765601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.765601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.115198 (E_RNA) where: Base-Base interactions energy: -312.721 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.695 local terms energy: -132.698831 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -431.072525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.072525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.673685 (E_RNA) where: Base-Base interactions energy: -298.446 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.017 local terms energy: -133.210863 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -417.018990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.018990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.157440 (E_RNA) where: Base-Base interactions energy: -281.707 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.276 local terms energy: -135.174708 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -45.074 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: 347 Temperature: 1.150000 Total energy: -401.863056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.863056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.124438 (E_RNA) where: Base-Base interactions energy: -275.516 where: short stacking energy: -115.470 Base-Backbone interact. energy: 0.029 local terms energy: -126.636958 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -393.112840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.112840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.251029 (E_RNA) where: Base-Base interactions energy: -267.842 where: short stacking energy: -119.031 Base-Backbone interact. energy: -0.171 local terms energy: -125.238189 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -363.141901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.141901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.217609 (E_RNA) where: Base-Base interactions energy: -254.549 where: short stacking energy: -107.337 Base-Backbone interact. energy: -1.456 local terms energy: -107.212174 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -321.327452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.327452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.364421 (E_RNA) where: Base-Base interactions energy: -217.381 where: short stacking energy: -90.573 Base-Backbone interact. energy: -0.831 local terms energy: -103.152297 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -21.255 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: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -287.264294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.264294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.581847 (E_RNA) where: Base-Base interactions energy: -181.057 where: short stacking energy: -88.274 Base-Backbone interact. energy: 0.030 local terms energy: -106.554886 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -457.727040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.727040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.764350 (E_RNA) where: Base-Base interactions energy: -308.331 where: short stacking energy: -153.535 Base-Backbone interact. energy: -0.001 local terms energy: -149.432291 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -47.060 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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -452.181401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.181401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.234350 (E_RNA) where: Base-Base interactions energy: -308.590 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.105 local terms energy: -143.538861 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.492 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: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -438.199333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.199333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.380235 (E_RNA) where: Base-Base interactions energy: -299.560 where: short stacking energy: -140.898 Base-Backbone interact. energy: -1.708 local terms energy: -137.112177 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -37.642 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -446.862501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.862501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.017589 (E_RNA) where: Base-Base interactions energy: -304.586 where: short stacking energy: -122.653 Base-Backbone interact. energy: 1.267 local terms energy: -143.697963 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -402.585080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.585080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.796620 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.309 local terms energy: -138.225047 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -31.417 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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -411.538434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.538434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.746629 (E_RNA) where: Base-Base interactions energy: -287.873 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.133 local terms energy: -123.740775 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -31.810 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -392.531075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.531075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.001793 (E_RNA) where: Base-Base interactions energy: -271.325 where: short stacking energy: -111.675 Base-Backbone interact. energy: -0.737 local terms energy: -120.939355 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -28.456 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -380.622264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.622264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.820068 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.247 local terms energy: -112.672911 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -345.615103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.615103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.689813 (E_RNA) where: Base-Base interactions energy: -235.026 where: short stacking energy: -108.781 Base-Backbone interact. energy: 0.004 local terms energy: -110.667772 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -23.133 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: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -280.980550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.980550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.135281 (E_RNA) where: Base-Base interactions energy: -189.664 where: short stacking energy: -95.628 Base-Backbone interact. energy: -0.457 local terms energy: -91.014511 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -454.477862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.477862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.515888 (E_RNA) where: Base-Base interactions energy: -297.833 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.867 local terms energy: -155.815181 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -45.097 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -438.101102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.101102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.278163 (E_RNA) where: Base-Base interactions energy: -301.193 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.150 local terms energy: -136.935607 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -443.050276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.050276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.393936 (E_RNA) where: Base-Base interactions energy: -305.491 where: short stacking energy: -125.697 Base-Backbone interact. energy: -0.843 local terms energy: -137.059271 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -445.838675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.838675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.106833 (E_RNA) where: Base-Base interactions energy: -302.532 where: short stacking energy: -125.974 Base-Backbone interact. energy: 1.399 local terms energy: -144.973548 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -409.535562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.535562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.601742 (E_RNA) where: Base-Base interactions energy: -284.062 where: short stacking energy: -124.332 Base-Backbone interact. energy: -0.037 local terms energy: -125.502655 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -419.958845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.958845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.074131 (E_RNA) where: Base-Base interactions energy: -296.663 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.131 local terms energy: -123.280381 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -36.449 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: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -389.705442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.705442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.879735 (E_RNA) where: Base-Base interactions energy: -260.612 where: short stacking energy: -110.745 Base-Backbone interact. energy: -0.352 local terms energy: -128.915662 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -373.829827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.829827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.982341 (E_RNA) where: Base-Base interactions energy: -247.908 where: short stacking energy: -97.161 Base-Backbone interact. energy: -0.138 local terms energy: -125.936308 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -34.835 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: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -320.210395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.210395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.245121 (E_RNA) where: Base-Base interactions energy: -224.620 where: short stacking energy: -107.488 Base-Backbone interact. energy: 0.471 local terms energy: -96.096038 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -26.915 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: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -288.628055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.628055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.918617 (E_RNA) where: Base-Base interactions energy: -185.000 where: short stacking energy: -87.660 Base-Backbone interact. energy: -0.260 local terms energy: -103.658569 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -15.790 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -459.165499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.165499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.229446 (E_RNA) where: Base-Base interactions energy: -316.064 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.004 local terms energy: -143.161792 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -445.498070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.498070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.527651 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.022 local terms energy: -137.348560 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -35.707 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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -440.999662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.999662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131503 (E_RNA) where: Base-Base interactions energy: -312.621 where: short stacking energy: -124.390 Base-Backbone interact. energy: -1.359 local terms energy: -127.151223 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -33.341 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -434.565800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.565800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.579763 (E_RNA) where: Base-Base interactions energy: -295.743 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.077 local terms energy: -138.760387 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -425.795639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.795639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.988778 (E_RNA) where: Base-Base interactions energy: -296.083 where: short stacking energy: -133.699 Base-Backbone interact. energy: 0.002 local terms energy: -129.907442 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -409.529978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.529978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.579656 (E_RNA) where: Base-Base interactions energy: -278.028 where: short stacking energy: -126.970 Base-Backbone interact. energy: -0.013 local terms energy: -131.538592 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -374.192442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.192442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.354406 (E_RNA) where: Base-Base interactions energy: -254.159 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.119 local terms energy: -120.076203 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -30.286 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: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -373.835907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.835907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.841268 (E_RNA) where: Base-Base interactions energy: -253.512 where: short stacking energy: -110.674 Base-Backbone interact. energy: 1.058 local terms energy: -121.386855 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -27.932 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -303.115501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.115501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.422617 (E_RNA) where: Base-Base interactions energy: -207.117 where: short stacking energy: -101.343 Base-Backbone interact. energy: 1.052 local terms energy: -97.357253 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -296.843126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.843126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.599818 (E_RNA) where: Base-Base interactions energy: -204.577 where: short stacking energy: -86.400 Base-Backbone interact. energy: 1.283 local terms energy: -94.306247 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -462.875268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.875268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.878672 (E_RNA) where: Base-Base interactions energy: -321.885 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.648 local terms energy: -140.345967 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -40.985 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -445.189334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.189334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.333067 (E_RNA) where: Base-Base interactions energy: -308.919 where: short stacking energy: -126.991 Base-Backbone interact. energy: -0.209 local terms energy: -136.205345 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -436.542507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.542507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.643707 (E_RNA) where: Base-Base interactions energy: -289.384 where: short stacking energy: -117.061 Base-Backbone interact. energy: -0.109 local terms energy: -147.151216 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -434.968553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.968553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.077564 (E_RNA) where: Base-Base interactions energy: -292.194 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.122 local terms energy: -142.762046 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -410.623921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.623921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.096944 (E_RNA) where: Base-Base interactions energy: -272.333 where: short stacking energy: -120.412 Base-Backbone interact. energy: -0.629 local terms energy: -138.134780 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -395.825520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.825520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.024938 (E_RNA) where: Base-Base interactions energy: -279.820 where: short stacking energy: -111.898 Base-Backbone interact. energy: -0.926 local terms energy: -115.279555 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -31.683 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -391.549272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.549272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.874824 (E_RNA) where: Base-Base interactions energy: -266.931 where: short stacking energy: -105.581 Base-Backbone interact. energy: -0.863 local terms energy: -124.080862 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -389.141305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.141305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.303156 (E_RNA) where: Base-Base interactions energy: -264.114 where: short stacking energy: -116.869 Base-Backbone interact. energy: -1.292 local terms energy: -123.897067 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -30.399 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -334.613935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.613935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.990927 (E_RNA) where: Base-Base interactions energy: -229.914 where: short stacking energy: -98.673 Base-Backbone interact. energy: -0.511 local terms energy: -104.565756 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -33.827 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: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -282.239493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.239493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.488945 (E_RNA) where: Base-Base interactions energy: -187.024 where: short stacking energy: -89.422 Base-Backbone interact. energy: -0.114 local terms energy: -95.351396 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -453.879086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.879086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.017030 (E_RNA) where: Base-Base interactions energy: -308.421 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.016 local terms energy: -145.579537 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -41.207 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -448.065187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.065187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.196747 (E_RNA) where: Base-Base interactions energy: -318.968 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.624 local terms energy: -128.604753 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -435.975466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.975466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.341315 (E_RNA) where: Base-Base interactions energy: -298.923 where: short stacking energy: -139.878 Base-Backbone interact. energy: -0.086 local terms energy: -137.331961 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -41.224 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -435.121341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.121341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.642128 (E_RNA) where: Base-Base interactions energy: -296.028 where: short stacking energy: -124.110 Base-Backbone interact. energy: 0.573 local terms energy: -140.187243 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -415.250655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.250655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.629955 (E_RNA) where: Base-Base interactions energy: -282.056 where: short stacking energy: -133.992 Base-Backbone interact. energy: -0.126 local terms energy: -133.447545 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -408.092212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.092212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.166762 (E_RNA) where: Base-Base interactions energy: -278.434 where: short stacking energy: -126.480 Base-Backbone interact. energy: -0.068 local terms energy: -129.664750 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -391.514780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.514780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.782060 (E_RNA) where: Base-Base interactions energy: -270.141 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.890 local terms energy: -120.750865 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -351.974741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.974741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.354269 (E_RNA) where: Base-Base interactions energy: -249.793 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.453 local terms energy: -102.108764 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -25.111 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: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -335.246699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.246699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.612776 (E_RNA) where: Base-Base interactions energy: -225.768 where: short stacking energy: -107.985 Base-Backbone interact. energy: -0.727 local terms energy: -109.117697 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -28.916 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -309.254660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.254660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.301980 (E_RNA) where: Base-Base interactions energy: -202.541 where: short stacking energy: -105.038 Base-Backbone interact. energy: -1.231 local terms energy: -105.529194 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -457.060985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.060985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.207278 (E_RNA) where: Base-Base interactions energy: -307.139 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.143 local terms energy: -149.925420 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -39.849 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -437.524438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.524438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.699864 (E_RNA) where: Base-Base interactions energy: -296.042 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.480 local terms energy: -141.177972 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -42.245 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: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -447.807610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.807610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.810323 (E_RNA) where: Base-Base interactions energy: -305.146 where: short stacking energy: -121.285 Base-Backbone interact. energy: -0.628 local terms energy: -142.036205 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -34.300 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: 353 Temperature: 1.050000 Total energy: -435.289890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.289890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.559201 (E_RNA) where: Base-Base interactions energy: -297.771 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.045 local terms energy: -137.743535 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -431.976984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.976984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.026251 (E_RNA) where: Base-Base interactions energy: -293.017 where: short stacking energy: -117.251 Base-Backbone interact. energy: 0.395 local terms energy: -139.403845 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -409.422764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.422764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.617272 (E_RNA) where: Base-Base interactions energy: -284.946 where: short stacking energy: -128.621 Base-Backbone interact. energy: -0.338 local terms energy: -124.333414 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -389.371712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.371712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.504332 (E_RNA) where: Base-Base interactions energy: -258.597 where: short stacking energy: -112.456 Base-Backbone interact. energy: -1.067 local terms energy: -129.840747 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -34.946 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -371.406700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.406700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.724128 (E_RNA) where: Base-Base interactions energy: -252.324 where: short stacking energy: -109.762 Base-Backbone interact. energy: -1.755 local terms energy: -117.645270 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -313.550166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.550166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.919701 (E_RNA) where: Base-Base interactions energy: -199.227 where: short stacking energy: -102.777 Base-Backbone interact. energy: -0.046 local terms energy: -114.646261 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -20.605 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: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -301.185181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.185181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.495733 (E_RNA) where: Base-Base interactions energy: -200.000 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.216 local terms energy: -101.279409 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -19.050 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: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -455.045523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.045523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.545018 (E_RNA) where: Base-Base interactions energy: -313.068 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.609 local terms energy: -141.868159 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -40.063 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -436.456596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.456596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.578807 (E_RNA) where: Base-Base interactions energy: -293.208 where: short stacking energy: -126.698 Base-Backbone interact. energy: -1.170 local terms energy: -142.200059 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -436.806779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.806779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.807558 (E_RNA) where: Base-Base interactions energy: -300.490 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.421 local terms energy: -135.897182 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -36.626 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -428.240469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.240469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.583971 (E_RNA) where: Base-Base interactions energy: -289.177 where: short stacking energy: -130.446 Base-Backbone interact. energy: -0.018 local terms energy: -139.388863 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -412.395837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.395837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.760632 (E_RNA) where: Base-Base interactions energy: -283.753 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.643 local terms energy: -128.365148 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -421.807764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.807764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.950729 (E_RNA) where: Base-Base interactions energy: -289.197 where: short stacking energy: -124.726 Base-Backbone interact. energy: -0.002 local terms energy: -132.751968 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -389.650212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.650212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.982735 (E_RNA) where: Base-Base interactions energy: -266.520 where: short stacking energy: -119.995 Base-Backbone interact. energy: -0.574 local terms energy: -122.888505 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -381.800684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.800684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.834875 (E_RNA) where: Base-Base interactions energy: -266.910 where: short stacking energy: -106.266 Base-Backbone interact. energy: -0.714 local terms energy: -114.210725 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -25.551 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: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -367.581172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.581172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.690245 (E_RNA) where: Base-Base interactions energy: -249.753 where: short stacking energy: -103.431 Base-Backbone interact. energy: -0.048 local terms energy: -117.890089 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -290.894857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.894857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.961169 (E_RNA) where: Base-Base interactions energy: -193.462 where: short stacking energy: -88.487 Base-Backbone interact. energy: 1.109 local terms energy: -98.608175 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -467.076667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.076667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.491155 (E_RNA) where: Base-Base interactions energy: -326.874 where: short stacking energy: -137.203 Base-Backbone interact. energy: -0.377 local terms energy: -140.240147 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -38.586 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: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -434.181275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.181275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.288837 (E_RNA) where: Base-Base interactions energy: -294.045 where: short stacking energy: -128.618 Base-Backbone interact. energy: -0.093 local terms energy: -140.151099 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -437.572270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.572270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.668696 (E_RNA) where: Base-Base interactions energy: -303.929 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.119 local terms energy: -133.620243 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -447.826616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.826616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.914633 (E_RNA) where: Base-Base interactions energy: -310.742 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.016 local terms energy: -137.156539 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -41.208 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: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -419.486926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.486926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.573835 (E_RNA) where: Base-Base interactions energy: -286.143 where: short stacking energy: -124.709 Base-Backbone interact. energy: 0.019 local terms energy: -133.450277 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -408.164122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.164122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.283491 (E_RNA) where: Base-Base interactions energy: -280.660 where: short stacking energy: -135.591 Base-Backbone interact. energy: -0.163 local terms energy: -127.460562 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -400.178580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.178580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.274706 (E_RNA) where: Base-Base interactions energy: -266.298 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.123 local terms energy: -133.853836 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -395.994193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.994193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.399692 (E_RNA) where: Base-Base interactions energy: -272.514 where: short stacking energy: -117.121 Base-Backbone interact. energy: 0.798 local terms energy: -124.683118 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -371.224999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.224999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.813398 (E_RNA) where: Base-Base interactions energy: -257.404 where: short stacking energy: -107.995 Base-Backbone interact. energy: 0.339 local terms energy: -114.748370 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -29.416 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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -301.835474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.835474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.860501 (E_RNA) where: Base-Base interactions energy: -197.726 where: short stacking energy: -81.445 Base-Backbone interact. energy: -0.548 local terms energy: -103.587081 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -14.138 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -449.504878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.504878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.517665 (E_RNA) where: Base-Base interactions energy: -302.061 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.290 local terms energy: -147.166738 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -40.928 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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -453.817105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.817105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.961512 (E_RNA) where: Base-Base interactions energy: -318.086 where: short stacking energy: -135.485 Base-Backbone interact. energy: -0.930 local terms energy: -134.945331 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -446.280408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.280408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.396051 (E_RNA) where: Base-Base interactions energy: -302.749 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.093 local terms energy: -143.554448 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -39.920 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: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -434.274226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.274226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.460332 (E_RNA) where: Base-Base interactions energy: -296.139 where: short stacking energy: -132.642 Base-Backbone interact. energy: -1.300 local terms energy: -137.020433 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -38.593 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: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -419.221178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.221178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.692045 (E_RNA) where: Base-Base interactions energy: -285.797 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.186 local terms energy: -133.708787 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -402.438879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.438879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.442702 (E_RNA) where: Base-Base interactions energy: -283.114 where: short stacking energy: -111.158 Base-Backbone interact. energy: -0.964 local terms energy: -118.364413 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -31.179 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -396.184155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.184155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.336302 (E_RNA) where: Base-Base interactions energy: -275.581 where: short stacking energy: -115.709 Base-Backbone interact. energy: -0.595 local terms energy: -120.159728 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -389.582871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.582871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.346172 (E_RNA) where: Base-Base interactions energy: -264.422 where: short stacking energy: -108.678 Base-Backbone interact. energy: -0.001 local terms energy: -125.922710 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -377.916148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.916148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.917881 (E_RNA) where: Base-Base interactions energy: -263.880 where: short stacking energy: -115.002 Base-Backbone interact. energy: -1.961 local terms energy: -112.076164 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -288.656296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.656296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.946047 (E_RNA) where: Base-Base interactions energy: -186.914 where: short stacking energy: -87.904 Base-Backbone interact. energy: -0.129 local terms energy: -101.903029 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -466.807676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.807676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.937303 (E_RNA) where: Base-Base interactions energy: -313.533 where: short stacking energy: -135.544 Base-Backbone interact. energy: -0.613 local terms energy: -152.791161 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -41.600 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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -449.707165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.707165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.730604 (E_RNA) where: Base-Base interactions energy: -313.194 where: short stacking energy: -133.757 Base-Backbone interact. energy: -0.202 local terms energy: -136.333715 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -442.302872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.302872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.872096 (E_RNA) where: Base-Base interactions energy: -302.797 where: short stacking energy: -136.281 Base-Backbone interact. energy: 0.262 local terms energy: -140.336655 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -39.303 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: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -427.718057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.718057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.773763 (E_RNA) where: Base-Base interactions energy: -282.387 where: short stacking energy: -122.187 Base-Backbone interact. energy: 0.447 local terms energy: -145.834089 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -425.298669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.298669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.363094 (E_RNA) where: Base-Base interactions energy: -289.144 where: short stacking energy: -122.941 Base-Backbone interact. energy: 0.225 local terms energy: -136.444364 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -411.830518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.830518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.991919 (E_RNA) where: Base-Base interactions energy: -282.448 where: short stacking energy: -115.998 Base-Backbone interact. energy: -0.184 local terms energy: -129.360170 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -395.750006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.750006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.801769 (E_RNA) where: Base-Base interactions energy: -273.692 where: short stacking energy: -106.293 Base-Backbone interact. energy: -1.032 local terms energy: -121.078070 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -29.905 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: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -364.966008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.966008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.129050 (E_RNA) where: Base-Base interactions energy: -256.507 where: short stacking energy: -112.901 Base-Backbone interact. energy: -0.137 local terms energy: -108.485333 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -27.019 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: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -367.360522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.360522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.671463 (E_RNA) where: Base-Base interactions energy: -260.486 where: short stacking energy: -111.891 Base-Backbone interact. energy: -0.304 local terms energy: -106.881843 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -31.160 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: 357 Temperature: 1.350000 Total energy: -273.260413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.260413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.321013 (E_RNA) where: Base-Base interactions energy: -197.324 where: short stacking energy: -87.265 Base-Backbone interact. energy: 3.414 local terms energy: -79.410866 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -16.568 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: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -452.086998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.086998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.096311 (E_RNA) where: Base-Base interactions energy: -308.704 where: short stacking energy: -139.620 Base-Backbone interact. energy: -0.021 local terms energy: -143.370926 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -42.733 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: 358 Temperature: 0.950000 Total energy: -440.469993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.469993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.621217 (E_RNA) where: Base-Base interactions energy: -296.293 where: short stacking energy: -128.355 Base-Backbone interact. energy: -0.083 local terms energy: -144.245531 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -40.855 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: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -450.424765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.424765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.425027 (E_RNA) where: Base-Base interactions energy: -308.180 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.624 local terms energy: -141.620868 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -427.501762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.501762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.564230 (E_RNA) where: Base-Base interactions energy: -295.098 where: short stacking energy: -117.017 Base-Backbone interact. energy: -0.054 local terms energy: -132.412004 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -422.175609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.175609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.370163 (E_RNA) where: Base-Base interactions energy: -289.231 where: short stacking energy: -130.212 Base-Backbone interact. energy: -0.600 local terms energy: -132.539290 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -410.144460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.144460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.195484 (E_RNA) where: Base-Base interactions energy: -279.431 where: short stacking energy: -124.922 Base-Backbone interact. energy: -0.166 local terms energy: -131.598469 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 1.051 (S_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: 358 Temperature: 1.200000 Total energy: -380.541353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.541353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.934273 (E_RNA) where: Base-Base interactions energy: -261.539 where: short stacking energy: -117.227 Base-Backbone interact. energy: 0.310 local terms energy: -119.705714 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -380.686122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.686122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.970640 (E_RNA) where: Base-Base interactions energy: -269.069 where: short stacking energy: -110.953 Base-Backbone interact. energy: -1.429 local terms energy: -110.471726 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -28.690 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: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -332.050661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.050661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.387163 (E_RNA) where: Base-Base interactions energy: -226.199 where: short stacking energy: -96.418 Base-Backbone interact. energy: -0.225 local terms energy: -105.963606 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -23.913 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: 358 Temperature: 1.350000 Total energy: -283.741374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.741374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.132428 (E_RNA) where: Base-Base interactions energy: -182.119 where: short stacking energy: -89.755 Base-Backbone interact. energy: -0.353 local terms energy: -101.660162 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -449.189107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.189107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.266788 (E_RNA) where: Base-Base interactions energy: -295.446 where: short stacking energy: -143.332 Base-Backbone interact. energy: 0.828 local terms energy: -154.649314 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -446.172798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.172798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.209174 (E_RNA) where: Base-Base interactions energy: -299.206 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.013 local terms energy: -146.990191 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -455.134176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.134176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.149656 (E_RNA) where: Base-Base interactions energy: -310.214 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.006 local terms energy: -144.929617 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -415.260166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.260166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.522987 (E_RNA) where: Base-Base interactions energy: -295.350 where: short stacking energy: -128.034 Base-Backbone interact. energy: -0.859 local terms energy: -119.314036 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -421.486213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.486213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.609159 (E_RNA) where: Base-Base interactions energy: -296.433 where: short stacking energy: -126.755 Base-Backbone interact. energy: -0.237 local terms energy: -124.938949 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -36.626 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -413.216112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.216112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.386192 (E_RNA) where: Base-Base interactions energy: -292.161 where: short stacking energy: -124.989 Base-Backbone interact. energy: -0.423 local terms energy: -120.802238 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -383.064692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.064692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.097288 (E_RNA) where: Base-Base interactions energy: -265.349 where: short stacking energy: -108.620 Base-Backbone interact. energy: -0.024 local terms energy: -117.724002 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -389.536764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.536764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.596745 (E_RNA) where: Base-Base interactions energy: -269.392 where: short stacking energy: -110.553 Base-Backbone interact. energy: -1.246 local terms energy: -118.959265 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -30.114 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: 359 Temperature: 1.300000 Total energy: -302.236230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.236230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.450214 (E_RNA) where: Base-Base interactions energy: -199.186 where: short stacking energy: -93.447 Base-Backbone interact. energy: -0.053 local terms energy: -103.211912 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -292.059058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.059058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.083822 (E_RNA) where: Base-Base interactions energy: -190.229 where: short stacking energy: -72.935 Base-Backbone interact. energy: -0.176 local terms energy: -101.678948 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -21.605 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: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -455.534787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.534787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.695004 (E_RNA) where: Base-Base interactions energy: -312.448 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.303 local terms energy: -142.944263 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -38.919 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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -443.859076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.859076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.889939 (E_RNA) where: Base-Base interactions energy: -302.699 where: short stacking energy: -128.468 Base-Backbone interact. energy: -0.176 local terms energy: -141.014739 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -442.710408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.710408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.808955 (E_RNA) where: Base-Base interactions energy: -302.879 where: short stacking energy: -133.950 Base-Backbone interact. energy: -0.282 local terms energy: -139.648104 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -448.050106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.050106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.379695 (E_RNA) where: Base-Base interactions energy: -304.938 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.003 local terms energy: -143.439355 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -44.733 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -411.740096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.740096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.803986 (E_RNA) where: Base-Base interactions energy: -291.327 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.884 local terms energy: -119.593451 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -30.524 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: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -419.937987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.937987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.980562 (E_RNA) where: Base-Base interactions energy: -285.962 where: short stacking energy: -118.534 Base-Backbone interact. energy: -0.136 local terms energy: -133.882367 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -398.389995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.389995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.634567 (E_RNA) where: Base-Base interactions energy: -277.171 where: short stacking energy: -121.249 Base-Backbone interact. energy: -0.664 local terms energy: -120.799202 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -363.098030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.098030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.426772 (E_RNA) where: Base-Base interactions energy: -250.039 where: short stacking energy: -113.618 Base-Backbone interact. energy: -0.839 local terms energy: -112.548753 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -32.152 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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -299.598226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.598226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.051287 (E_RNA) where: Base-Base interactions energy: -197.782 where: short stacking energy: -89.131 Base-Backbone interact. energy: 2.161 local terms energy: -104.430778 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -297.612522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.612522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.966472 (E_RNA) where: Base-Base interactions energy: -195.600 where: short stacking energy: -88.801 Base-Backbone interact. energy: 0.168 local terms energy: -102.534590 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -454.762812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.762812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.779776 (E_RNA) where: Base-Base interactions energy: -306.909 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.491 local terms energy: -147.379600 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -439.354911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.354911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.422300 (E_RNA) where: Base-Base interactions energy: -308.097 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.654 local terms energy: -130.671678 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -33.682 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -447.465848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.465848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.579016 (E_RNA) where: Base-Base interactions energy: -295.554 where: short stacking energy: -134.577 Base-Backbone interact. energy: -0.370 local terms energy: -151.655132 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -44.074 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -435.546185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.546185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.645967 (E_RNA) where: Base-Base interactions energy: -287.341 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.244 local terms energy: -148.060490 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -41.351 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: 361 Temperature: 1.100000 Total energy: -421.558512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.558512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.040412 (E_RNA) where: Base-Base interactions energy: -284.372 where: short stacking energy: -125.078 Base-Backbone interact. energy: -0.097 local terms energy: -137.571669 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -412.087675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.087675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.494201 (E_RNA) where: Base-Base interactions energy: -293.088 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.076 local terms energy: -119.329887 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -32.900 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: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -404.589207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.589207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.993593 (E_RNA) where: Base-Base interactions energy: -286.050 where: short stacking energy: -127.796 Base-Backbone interact. energy: -0.178 local terms energy: -118.765187 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -34.936 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: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -344.496180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.496180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.671851 (E_RNA) where: Base-Base interactions energy: -239.849 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.306 local terms energy: -104.517135 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -304.173048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.173048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.321319 (E_RNA) where: Base-Base interactions energy: -197.243 where: short stacking energy: -87.324 Base-Backbone interact. energy: 0.177 local terms energy: -107.254739 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -281.107423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.107423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.707825 (E_RNA) where: Base-Base interactions energy: -192.167 where: short stacking energy: -80.223 Base-Backbone interact. energy: 0.640 local terms energy: -90.181547 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -461.271212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.271212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.333747 (E_RNA) where: Base-Base interactions energy: -313.155 where: short stacking energy: -145.658 Base-Backbone interact. energy: -0.246 local terms energy: -147.933316 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -444.608396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.608396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.656683 (E_RNA) where: Base-Base interactions energy: -305.030 where: short stacking energy: -124.846 Base-Backbone interact. energy: -0.937 local terms energy: -138.690067 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -37.537 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: 362 Temperature: 1.000000 Total energy: -453.967506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.967506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.049314 (E_RNA) where: Base-Base interactions energy: -305.804 where: short stacking energy: -137.323 Base-Backbone interact. energy: -0.009 local terms energy: -148.236361 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -41.996 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: 362 Temperature: 1.050000 Total energy: -451.163968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.163968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.348925 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -136.622 Base-Backbone interact. energy: -0.946 local terms energy: -145.391415 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -42.671 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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -432.180374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.180374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.301789 (E_RNA) where: Base-Base interactions energy: -306.793 where: short stacking energy: -123.660 Base-Backbone interact. energy: -0.115 local terms energy: -125.393700 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -410.280996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.280996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.577803 (E_RNA) where: Base-Base interactions energy: -276.594 where: short stacking energy: -120.705 Base-Backbone interact. energy: -0.273 local terms energy: -133.710715 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -392.191226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.191226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.300530 (E_RNA) where: Base-Base interactions energy: -262.548 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.574 local terms energy: -129.178786 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -359.404279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.404279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.616390 (E_RNA) where: Base-Base interactions energy: -249.124 where: short stacking energy: -94.078 Base-Backbone interact. energy: -0.319 local terms energy: -110.173473 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -280.698094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.698094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.815915 (E_RNA) where: Base-Base interactions energy: -186.601 where: short stacking energy: -77.237 Base-Backbone interact. energy: -0.072 local terms energy: -94.143216 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -14.345 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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -293.911483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.911483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.074829 (E_RNA) where: Base-Base interactions energy: -192.386 where: short stacking energy: -88.909 Base-Backbone interact. energy: -0.493 local terms energy: -101.195909 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -461.926285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.926285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.945729 (E_RNA) where: Base-Base interactions energy: -315.680 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.633 local terms energy: -145.632807 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -42.839 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -442.160647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.160647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.229896 (E_RNA) where: Base-Base interactions energy: -306.040 where: short stacking energy: -134.166 Base-Backbone interact. energy: -1.054 local terms energy: -135.136404 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -36.811 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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -446.277441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.277441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.504689 (E_RNA) where: Base-Base interactions energy: -306.362 where: short stacking energy: -139.612 Base-Backbone interact. energy: -0.077 local terms energy: -140.065891 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -435.252220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.252220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.464498 (E_RNA) where: Base-Base interactions energy: -302.087 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.193 local terms energy: -133.183735 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -417.635682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.635682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.699648 (E_RNA) where: Base-Base interactions energy: -292.582 where: short stacking energy: -124.694 Base-Backbone interact. energy: -0.713 local terms energy: -124.404227 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -402.221683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.221683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.289882 (E_RNA) where: Base-Base interactions energy: -271.679 where: short stacking energy: -115.541 Base-Backbone interact. energy: -0.219 local terms energy: -130.391316 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -33.736 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -402.351802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.351802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.786734 (E_RNA) where: Base-Base interactions energy: -269.107 where: short stacking energy: -125.575 Base-Backbone interact. energy: 0.295 local terms energy: -133.973852 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -358.409553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.409553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.578562 (E_RNA) where: Base-Base interactions energy: -231.725 where: short stacking energy: -106.701 Base-Backbone interact. energy: -0.509 local terms energy: -126.345377 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -315.268261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.268261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.465139 (E_RNA) where: Base-Base interactions energy: -205.985 where: short stacking energy: -97.517 Base-Backbone interact. energy: -0.179 local terms energy: -109.301005 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -26.123 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: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -300.962808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.962808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.224114 (E_RNA) where: Base-Base interactions energy: -199.225 where: short stacking energy: -94.450 Base-Backbone interact. energy: 1.001 local terms energy: -103.000148 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -453.573655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.573655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.573655 (E_RNA) where: Base-Base interactions energy: -311.968 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.406 local terms energy: -141.199017 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -457.731767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.731767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.928519 (E_RNA) where: Base-Base interactions energy: -317.761 where: short stacking energy: -136.174 Base-Backbone interact. energy: -0.020 local terms energy: -140.147593 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -438.142449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.142449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.519388 (E_RNA) where: Base-Base interactions energy: -292.965 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.097 local terms energy: -145.457595 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -433.742455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.742455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.779505 (E_RNA) where: Base-Base interactions energy: -299.442 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.101 local terms energy: -134.236538 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -420.077182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.077182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.250077 (E_RNA) where: Base-Base interactions energy: -284.049 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.045 local terms energy: -136.156435 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -410.924194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.924194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.960667 (E_RNA) where: Base-Base interactions energy: -291.306 where: short stacking energy: -118.305 Base-Backbone interact. energy: 2.530 local terms energy: -122.184521 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -388.331828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.331828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.453716 (E_RNA) where: Base-Base interactions energy: -264.350 where: short stacking energy: -116.071 Base-Backbone interact. energy: -0.113 local terms energy: -123.990516 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -380.519640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.519640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.559140 (E_RNA) where: Base-Base interactions energy: -260.357 where: short stacking energy: -115.725 Base-Backbone interact. energy: -0.805 local terms energy: -119.397360 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -293.939465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.939465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.185597 (E_RNA) where: Base-Base interactions energy: -192.074 where: short stacking energy: -91.502 Base-Backbone interact. energy: -0.333 local terms energy: -101.778535 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -16.564 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: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -311.331151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.331151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.479197 (E_RNA) where: Base-Base interactions energy: -212.576 where: short stacking energy: -89.064 Base-Backbone interact. energy: -0.220 local terms energy: -98.683073 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -23.297 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: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -453.763251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.763251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.779211 (E_RNA) where: Base-Base interactions energy: -310.177 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.600 local terms energy: -143.001445 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -440.122212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.122212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.289894 (E_RNA) where: Base-Base interactions energy: -302.872 where: short stacking energy: -130.502 Base-Backbone interact. energy: -0.112 local terms energy: -137.306129 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -35.295 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -439.125115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.125115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.167240 (E_RNA) where: Base-Base interactions energy: -304.789 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.608 local terms energy: -133.769859 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -39.816 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: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -443.181984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.181984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.402452 (E_RNA) where: Base-Base interactions energy: -309.499 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.658 local terms energy: -133.245157 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -37.090 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: 365 Temperature: 1.100000 Total energy: -427.284746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.284746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.441372 (E_RNA) where: Base-Base interactions energy: -295.313 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.808 local terms energy: -131.320403 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -42.394 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -399.261735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.261735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.561603 (E_RNA) where: Base-Base interactions energy: -275.987 where: short stacking energy: -116.110 Base-Backbone interact. energy: -0.177 local terms energy: -123.398214 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -34.689 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: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -394.165376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.165376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.291034 (E_RNA) where: Base-Base interactions energy: -283.934 where: short stacking energy: -108.142 Base-Backbone interact. energy: -1.418 local terms energy: -108.939811 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -27.729 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: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -388.040958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.040958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.097885 (E_RNA) where: Base-Base interactions energy: -290.303 where: short stacking energy: -128.418 Base-Backbone interact. energy: 1.914 local terms energy: -99.709646 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -30.285 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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -297.746118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.746118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.841765 (E_RNA) where: Base-Base interactions energy: -195.995 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.465 local terms energy: -101.381629 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -276.349066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.349066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.385484 (E_RNA) where: Base-Base interactions energy: -184.597 where: short stacking energy: -79.988 Base-Backbone interact. energy: 1.600 local terms energy: -93.389243 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -457.739684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.739684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.993816 (E_RNA) where: Base-Base interactions energy: -314.770 where: short stacking energy: -140.533 Base-Backbone interact. energy: -0.027 local terms energy: -143.196404 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -447.476140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.476140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.883962 (E_RNA) where: Base-Base interactions energy: -303.133 where: short stacking energy: -141.290 Base-Backbone interact. energy: -1.862 local terms energy: -142.888433 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -41.022 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -447.373641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.373641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.448667 (E_RNA) where: Base-Base interactions energy: -312.532 where: short stacking energy: -131.823 Base-Backbone interact. energy: -0.571 local terms energy: -134.345487 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -33.084 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: 366 Temperature: 1.050000 Total energy: -429.877589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.877589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.994795 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.365 local terms energy: -140.397035 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -37.805 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -428.927113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.927113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.014731 (E_RNA) where: Base-Base interactions energy: -292.002 where: short stacking energy: -122.889 Base-Backbone interact. energy: -0.323 local terms energy: -136.689984 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -40.962 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -396.921900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.921900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.156970 (E_RNA) where: Base-Base interactions energy: -266.035 where: short stacking energy: -119.689 Base-Backbone interact. energy: -0.164 local terms energy: -130.957526 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -405.366652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.366652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.552358 (E_RNA) where: Base-Base interactions energy: -285.705 where: short stacking energy: -118.010 Base-Backbone interact. energy: -1.621 local terms energy: -118.226260 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -35.771 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: 366 Temperature: 1.250000 Total energy: -385.960692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.960692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.888120 (E_RNA) where: Base-Base interactions energy: -259.606 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.083 local terms energy: -127.199714 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -317.248767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.248767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.248767 (E_RNA) where: Base-Base interactions energy: -225.337 where: short stacking energy: -91.534 Base-Backbone interact. energy: 0.055 local terms energy: -91.966702 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -294.478564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.478564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.580183 (E_RNA) where: Base-Base interactions energy: -183.476 where: short stacking energy: -74.301 Base-Backbone interact. energy: -0.233 local terms energy: -110.871463 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -19.143 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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -449.755088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.755088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.861623 (E_RNA) where: Base-Base interactions energy: -316.088 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.218 local terms energy: -133.555002 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -460.646286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.646286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.741606 (E_RNA) where: Base-Base interactions energy: -320.527 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.075 local terms energy: -140.140188 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -43.053 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -429.960678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.960678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.032013 (E_RNA) where: Base-Base interactions energy: -297.282 where: short stacking energy: -133.772 Base-Backbone interact. energy: -0.162 local terms energy: -132.588163 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -38.685 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -432.798178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.798178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.220628 (E_RNA) where: Base-Base interactions energy: -304.809 where: short stacking energy: -139.378 Base-Backbone interact. energy: 0.876 local terms energy: -129.288435 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -427.648263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.648263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.720195 (E_RNA) where: Base-Base interactions energy: -296.530 where: short stacking energy: -131.808 Base-Backbone interact. energy: 3.092 local terms energy: -134.281836 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -422.185090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.185090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.282678 (E_RNA) where: Base-Base interactions energy: -289.315 where: short stacking energy: -126.959 Base-Backbone interact. energy: -0.066 local terms energy: -132.900993 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -396.161843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.161843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.527692 (E_RNA) where: Base-Base interactions energy: -272.993 where: short stacking energy: -115.769 Base-Backbone interact. energy: 0.166 local terms energy: -123.700808 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -37.042 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -391.836289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.836289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.851592 (E_RNA) where: Base-Base interactions energy: -269.431 where: short stacking energy: -113.371 Base-Backbone interact. energy: -0.357 local terms energy: -122.064126 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -30.087 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -290.713509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.713509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.167290 (E_RNA) where: Base-Base interactions energy: -197.119 where: short stacking energy: -97.873 Base-Backbone interact. energy: -0.144 local terms energy: -93.903507 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -22.887 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: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -319.692392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.692392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.077500 (E_RNA) where: Base-Base interactions energy: -210.366 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.565 local terms energy: -109.145857 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -19.436 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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -461.369119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.369119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.440923 (E_RNA) where: Base-Base interactions energy: -316.681 where: short stacking energy: -139.796 Base-Backbone interact. energy: 0.261 local terms energy: -145.020655 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -41.164 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: 368 Temperature: 0.950000 Total energy: -441.686968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.686968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.806134 (E_RNA) where: Base-Base interactions energy: -315.223 where: short stacking energy: -124.825 Base-Backbone interact. energy: -0.899 local terms energy: -125.684465 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -37.628 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -440.577263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.577263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.599007 (E_RNA) where: Base-Base interactions energy: -299.152 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.646 local terms energy: -140.801573 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -41.522 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: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -429.012750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.012750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.281500 (E_RNA) where: Base-Base interactions energy: -300.572 where: short stacking energy: -138.369 Base-Backbone interact. energy: 0.307 local terms energy: -129.015819 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -38.436 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: 368 Temperature: 1.100000 Total energy: -441.854934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.854934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.953156 (E_RNA) where: Base-Base interactions energy: -307.099 where: short stacking energy: -130.547 Base-Backbone interact. energy: 0.016 local terms energy: -134.870307 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -38.892 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: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -417.083867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.083867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.247391 (E_RNA) where: Base-Base interactions energy: -286.097 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.916 local terms energy: -130.234415 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -35.288 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: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -385.116358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.116358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.202619 (E_RNA) where: Base-Base interactions energy: -263.111 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.158 local terms energy: -121.933926 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -34.868 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -387.199192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.199192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.563693 (E_RNA) where: Base-Base interactions energy: -275.407 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.103 local terms energy: -112.053748 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -326.363861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.363861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.452462 (E_RNA) where: Base-Base interactions energy: -227.152 where: short stacking energy: -80.353 Base-Backbone interact. energy: -0.056 local terms energy: -99.245205 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -17.779 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -302.413742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.413742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.571461 (E_RNA) where: Base-Base interactions energy: -200.144 where: short stacking energy: -83.761 Base-Backbone interact. energy: -0.224 local terms energy: -102.203058 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -461.658126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.658126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.764383 (E_RNA) where: Base-Base interactions energy: -311.734 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.015 local terms energy: -150.015085 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -41.305 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: 369 Temperature: 0.950000 Total energy: -439.174224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.174224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.949898 (E_RNA) where: Base-Base interactions energy: -302.163 where: short stacking energy: -131.145 Base-Backbone interact. energy: -0.038 local terms energy: -137.748834 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -429.570268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.570268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.787688 (E_RNA) where: Base-Base interactions energy: -299.942 where: short stacking energy: -132.451 Base-Backbone interact. energy: -0.870 local terms energy: -128.975203 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -35.827 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: 369 Temperature: 1.050000 Total energy: -437.432564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.432564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.632714 (E_RNA) where: Base-Base interactions energy: -305.601 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.023 local terms energy: -132.007870 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -417.055316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.055316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.118043 (E_RNA) where: Base-Base interactions energy: -287.419 where: short stacking energy: -124.806 Base-Backbone interact. energy: -1.194 local terms energy: -128.504908 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -410.633162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.633162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.983825 (E_RNA) where: Base-Base interactions energy: -278.843 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.014 local terms energy: -132.126866 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -407.880273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.880273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.993259 (E_RNA) where: Base-Base interactions energy: -279.589 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.034 local terms energy: -128.370809 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -340.109166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.109166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.245811 (E_RNA) where: Base-Base interactions energy: -230.830 where: short stacking energy: -108.394 Base-Backbone interact. energy: -1.437 local terms energy: -107.978106 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -350.043132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.043132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.218342 (E_RNA) where: Base-Base interactions energy: -246.026 where: short stacking energy: -103.420 Base-Backbone interact. energy: -0.182 local terms energy: -104.010270 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -23.363 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: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -317.823264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.823264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.109826 (E_RNA) where: Base-Base interactions energy: -206.685 where: short stacking energy: -87.740 Base-Backbone interact. energy: 4.265 local terms energy: -115.690753 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -21.114 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -462.372751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.372751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.838040 (E_RNA) where: Base-Base interactions energy: -323.843 where: short stacking energy: -138.651 Base-Backbone interact. energy: -1.586 local terms energy: -137.408269 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -41.251 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: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -444.884172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.884172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.999175 (E_RNA) where: Base-Base interactions energy: -308.466 where: short stacking energy: -139.713 Base-Backbone interact. energy: -0.304 local terms energy: -136.229351 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -34.977 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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -443.498756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.498756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.634321 (E_RNA) where: Base-Base interactions energy: -311.091 where: short stacking energy: -139.435 Base-Backbone interact. energy: -0.003 local terms energy: -132.540646 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -396.934957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.934957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.981850 (E_RNA) where: Base-Base interactions energy: -276.961 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.455 local terms energy: -119.565225 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -30.021 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -409.913026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.913026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.622305 (E_RNA) where: Base-Base interactions energy: -283.539 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.432 local terms energy: -126.651432 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -395.081604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.081604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.415385 (E_RNA) where: Base-Base interactions energy: -268.754 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.333 local terms energy: -126.328255 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -31.879 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: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -390.439331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.439331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.724719 (E_RNA) where: Base-Base interactions energy: -270.782 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.874 local terms energy: -119.067862 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -319.552607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.552607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.826614 (E_RNA) where: Base-Base interactions energy: -207.228 where: short stacking energy: -106.252 Base-Backbone interact. energy: -0.405 local terms energy: -112.193776 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -316.748341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.748341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.216838 (E_RNA) where: Base-Base interactions energy: -205.453 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.131 local terms energy: -111.632299 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -23.793 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -336.136597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.136597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.200192 (E_RNA) where: Base-Base interactions energy: -227.521 where: short stacking energy: -97.179 Base-Backbone interact. energy: -0.165 local terms energy: -108.514262 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -465.230842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.230842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.655045 (E_RNA) where: Base-Base interactions energy: -327.283 where: short stacking energy: -142.830 Base-Backbone interact. energy: -0.286 local terms energy: -138.086661 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -458.052134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.052134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.540973 (E_RNA) where: Base-Base interactions energy: -306.100 where: short stacking energy: -139.493 Base-Backbone interact. energy: -1.187 local terms energy: -151.253679 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -43.925 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -435.793530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.793530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.326315 (E_RNA) where: Base-Base interactions energy: -301.614 where: short stacking energy: -122.992 Base-Backbone interact. energy: -0.267 local terms energy: -134.445400 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -409.986389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.986389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.006568 (E_RNA) where: Base-Base interactions energy: -293.090 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.822 local terms energy: -116.094529 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -27.487 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: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -426.268282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.268282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.350838 (E_RNA) where: Base-Base interactions energy: -282.565 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.164 local terms energy: -143.622091 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -407.770023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.770023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.956055 (E_RNA) where: Base-Base interactions energy: -285.934 where: short stacking energy: -118.426 Base-Backbone interact. energy: -0.277 local terms energy: -121.745417 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -33.584 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: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -369.627498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.627498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.729129 (E_RNA) where: Base-Base interactions energy: -257.567 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.983 local terms energy: -111.178924 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -28.755 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: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -364.517567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.517567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.381844 (E_RNA) where: Base-Base interactions energy: -249.084 where: short stacking energy: -128.142 Base-Backbone interact. energy: -0.560 local terms energy: -115.737721 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -290.096882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.096882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.592923 (E_RNA) where: Base-Base interactions energy: -187.075 where: short stacking energy: -86.430 Base-Backbone interact. energy: -0.515 local terms energy: -103.002668 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -22.102 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: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -283.768535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.768535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.895127 (E_RNA) where: Base-Base interactions energy: -186.903 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.244 local terms energy: -96.748711 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -464.714006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.714006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.917725 (E_RNA) where: Base-Base interactions energy: -327.341 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.182 local terms energy: -137.394303 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -40.667 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -457.731125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.731125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.802604 (E_RNA) where: Base-Base interactions energy: -324.655 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.028 local terms energy: -133.119564 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -38.969 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -439.718247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.718247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.987733 (E_RNA) where: Base-Base interactions energy: -301.721 where: short stacking energy: -138.298 Base-Backbone interact. energy: -0.002 local terms energy: -138.264417 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -424.291673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.291673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.349862 (E_RNA) where: Base-Base interactions energy: -299.789 where: short stacking energy: -117.642 Base-Backbone interact. energy: -0.123 local terms energy: -124.437932 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -418.244855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.244855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.735315 (E_RNA) where: Base-Base interactions energy: -284.476 where: short stacking energy: -129.503 Base-Backbone interact. energy: -0.128 local terms energy: -134.131212 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -36.367 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: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -397.464804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.464804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.049700 (E_RNA) where: Base-Base interactions energy: -272.701 where: short stacking energy: -121.223 Base-Backbone interact. energy: -0.262 local terms energy: -125.086125 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -374.470687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.470687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.597481 (E_RNA) where: Base-Base interactions energy: -263.352 where: short stacking energy: -112.197 Base-Backbone interact. energy: -0.400 local terms energy: -110.845976 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -361.518017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.518017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.622769 (E_RNA) where: Base-Base interactions energy: -247.555 where: short stacking energy: -112.072 Base-Backbone interact. energy: 0.706 local terms energy: -114.774094 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -27.859 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: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -277.900819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.900819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.974630 (E_RNA) where: Base-Base interactions energy: -184.340 where: short stacking energy: -80.414 Base-Backbone interact. energy: 0.441 local terms energy: -94.075512 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -14.843 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: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -291.794140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.794140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.860646 (E_RNA) where: Base-Base interactions energy: -194.825 where: short stacking energy: -80.360 Base-Backbone interact. energy: -0.664 local terms energy: -96.371216 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -466.076525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.076525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.076525 (E_RNA) where: Base-Base interactions energy: -317.033 where: short stacking energy: -154.094 Base-Backbone interact. energy: 0.402 local terms energy: -149.444959 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -453.848084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.848084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.932549 (E_RNA) where: Base-Base interactions energy: -319.597 where: short stacking energy: -147.358 Base-Backbone interact. energy: -0.020 local terms energy: -134.314840 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -448.307983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.307983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.435410 (E_RNA) where: Base-Base interactions energy: -308.745 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.230 local terms energy: -139.460698 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -427.279183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.279183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.291521 (E_RNA) where: Base-Base interactions energy: -298.199 where: short stacking energy: -120.427 Base-Backbone interact. energy: 0.471 local terms energy: -129.562802 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -33.189 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -417.357542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.357542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.503731 (E_RNA) where: Base-Base interactions energy: -285.657 where: short stacking energy: -113.517 Base-Backbone interact. energy: -0.453 local terms energy: -131.394363 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -370.616001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.616001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.822051 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -111.840 Base-Backbone interact. energy: -0.130 local terms energy: -106.584228 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -395.315096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.315096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.564429 (E_RNA) where: Base-Base interactions energy: -277.357 where: short stacking energy: -113.535 Base-Backbone interact. energy: -0.399 local terms energy: -117.808827 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -32.480 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: 373 Temperature: 1.250000 Total energy: -376.629745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.629745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.330422 (E_RNA) where: Base-Base interactions energy: -254.429 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.163 local terms energy: -122.738669 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -36.596 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: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -298.916389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.916389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.941416 (E_RNA) where: Base-Base interactions energy: -199.862 where: short stacking energy: -94.408 Base-Backbone interact. energy: 0.323 local terms energy: -99.402434 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -21.829 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: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -284.284940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.284940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.318173 (E_RNA) where: Base-Base interactions energy: -178.612 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.768 local terms energy: -104.937730 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -16.760 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -464.280662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.280662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.333437 (E_RNA) where: Base-Base interactions energy: -313.020 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.501 local terms energy: -150.812581 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -451.171111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.171111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.254821 (E_RNA) where: Base-Base interactions energy: -313.612 where: short stacking energy: -146.818 Base-Backbone interact. energy: 0.979 local terms energy: -138.621904 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -429.492564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.492564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.792103 (E_RNA) where: Base-Base interactions energy: -293.701 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.087 local terms energy: -136.004224 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -441.744958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.744958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.750357 (E_RNA) where: Base-Base interactions energy: -307.169 where: short stacking energy: -136.609 Base-Backbone interact. energy: -0.921 local terms energy: -133.659996 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -38.631 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: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -418.348605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.348605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.364809 (E_RNA) where: Base-Base interactions energy: -285.803 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.338 local terms energy: -132.223805 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -385.417080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.417080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.417080 (E_RNA) where: Base-Base interactions energy: -266.813 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.384 local terms energy: -118.220081 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -31.400 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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -402.331769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.331769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.428101 (E_RNA) where: Base-Base interactions energy: -272.773 where: short stacking energy: -131.202 Base-Backbone interact. energy: -0.326 local terms energy: -129.329370 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -400.500416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.500416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.686973 (E_RNA) where: Base-Base interactions energy: -283.011 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.121 local terms energy: -117.555603 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -32.725 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -294.781302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.781302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.887577 (E_RNA) where: Base-Base interactions energy: -201.007 where: short stacking energy: -88.489 Base-Backbone interact. energy: 0.357 local terms energy: -94.237588 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -307.510111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.510111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.667447 (E_RNA) where: Base-Base interactions energy: -216.512 where: short stacking energy: -90.696 Base-Backbone interact. energy: 0.168 local terms energy: -91.323525 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -458.752429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.752429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.229357 (E_RNA) where: Base-Base interactions energy: -315.376 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.048 local terms energy: -143.805218 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -39.500 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: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -446.088982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.088982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.284385 (E_RNA) where: Base-Base interactions energy: -306.879 where: short stacking energy: -138.989 Base-Backbone interact. energy: 1.450 local terms energy: -140.855591 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -444.610535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.610535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.018667 (E_RNA) where: Base-Base interactions energy: -315.803 where: short stacking energy: -142.207 Base-Backbone interact. energy: -1.572 local terms energy: -127.643720 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -37.420 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -417.864161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.864161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.881968 (E_RNA) where: Base-Base interactions energy: -286.791 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.292 local terms energy: -130.799063 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -419.032133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.032133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.266539 (E_RNA) where: Base-Base interactions energy: -291.296 where: short stacking energy: -131.194 Base-Backbone interact. energy: -0.003 local terms energy: -127.967528 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -412.319092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.319092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.392963 (E_RNA) where: Base-Base interactions energy: -281.039 where: short stacking energy: -125.100 Base-Backbone interact. energy: 0.706 local terms energy: -132.059349 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -395.253509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.253509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.808623 (E_RNA) where: Base-Base interactions energy: -266.449 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.342 local terms energy: -129.017857 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -392.856688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.856688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.111056 (E_RNA) where: Base-Base interactions energy: -275.796 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.066 local terms energy: -117.248782 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -307.582355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.582355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.794055 (E_RNA) where: Base-Base interactions energy: -204.299 where: short stacking energy: -100.677 Base-Backbone interact. energy: -0.073 local terms energy: -103.422503 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -19.930 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -344.496875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.496875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.970819 (E_RNA) where: Base-Base interactions energy: -247.180 where: short stacking energy: -99.317 Base-Backbone interact. energy: -1.022 local terms energy: -96.768905 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -458.740968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.740968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.807742 (E_RNA) where: Base-Base interactions energy: -307.711 where: short stacking energy: -139.706 Base-Backbone interact. energy: 0.878 local terms energy: -151.974339 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -456.620613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.620613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.620613 (E_RNA) where: Base-Base interactions energy: -312.549 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.490 local terms energy: -143.581953 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -44.928 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -438.051499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.051499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.250431 (E_RNA) where: Base-Base interactions energy: -305.132 where: short stacking energy: -127.581 Base-Backbone interact. energy: -1.100 local terms energy: -132.018653 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -36.315 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -425.071407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.071407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.208286 (E_RNA) where: Base-Base interactions energy: -292.266 where: short stacking energy: -125.482 Base-Backbone interact. energy: -0.311 local terms energy: -132.631253 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -36.526 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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -430.753461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.753461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.841757 (E_RNA) where: Base-Base interactions energy: -299.960 where: short stacking energy: -128.295 Base-Backbone interact. energy: -0.262 local terms energy: -130.620162 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -421.125594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.125594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.405224 (E_RNA) where: Base-Base interactions energy: -297.640 where: short stacking energy: -124.349 Base-Backbone interact. energy: -0.072 local terms energy: -123.693116 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -36.241 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: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -389.946290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.946290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.286920 (E_RNA) where: Base-Base interactions energy: -271.803 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.973 local terms energy: -117.510601 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -30.852 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -384.888470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.888470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.937713 (E_RNA) where: Base-Base interactions energy: -273.837 where: short stacking energy: -112.734 Base-Backbone interact. energy: -0.067 local terms energy: -111.033591 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -366.492210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.492210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.013661 (E_RNA) where: Base-Base interactions energy: -254.505 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.040 local terms energy: -112.468627 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -325.840023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.840023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.017971 (E_RNA) where: Base-Base interactions energy: -220.213 where: short stacking energy: -86.416 Base-Backbone interact. energy: -0.340 local terms energy: -105.465499 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -19.599 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: 377 Temperature: 0.900000 Total energy: -452.170105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.170105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.484373 (E_RNA) where: Base-Base interactions energy: -314.184 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.147 local terms energy: -138.153561 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -458.271370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.271370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.341193 (E_RNA) where: Base-Base interactions energy: -310.838 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.001 local terms energy: -147.502635 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -44.059 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -450.657319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.657319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.711766 (E_RNA) where: Base-Base interactions energy: -303.977 where: short stacking energy: -145.805 Base-Backbone interact. energy: -0.262 local terms energy: -146.472821 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -413.825976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.825976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.833575 (E_RNA) where: Base-Base interactions energy: -279.112 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.941 local terms energy: -133.779809 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -35.598 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: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -415.657549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.657549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.072683 (E_RNA) where: Base-Base interactions energy: -280.417 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.012 local terms energy: -135.643230 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -37.269 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -399.130796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.130796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.213843 (E_RNA) where: Base-Base interactions energy: -267.255 where: short stacking energy: -123.213 Base-Backbone interact. energy: 1.428 local terms energy: -133.387123 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -38.492 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: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -405.980444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.980444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.174362 (E_RNA) where: Base-Base interactions energy: -277.771 where: short stacking energy: -122.405 Base-Backbone interact. energy: 1.768 local terms energy: -130.171162 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -37.825 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -375.394815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.394815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.605526 (E_RNA) where: Base-Base interactions energy: -263.677 where: short stacking energy: -110.384 Base-Backbone interact. energy: -0.502 local terms energy: -111.426747 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -34.605 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -373.596321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.596321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.787207 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -105.823 Base-Backbone interact. energy: -0.081 local terms energy: -128.207636 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -290.861166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.861166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.061158 (E_RNA) where: Base-Base interactions energy: -188.513 where: short stacking energy: -82.982 Base-Backbone interact. energy: 0.199 local terms energy: -102.747492 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -454.190442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.190442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.285810 (E_RNA) where: Base-Base interactions energy: -308.167 where: short stacking energy: -143.409 Base-Backbone interact. energy: -0.593 local terms energy: -145.526462 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -457.869797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.869797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.902329 (E_RNA) where: Base-Base interactions energy: -314.936 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.002 local terms energy: -142.964167 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -40.178 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: 378 Temperature: 1.000000 Total energy: -442.508644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.508644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.685695 (E_RNA) where: Base-Base interactions energy: -306.096 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.249 local terms energy: -136.341108 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -434.213533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.213533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.355179 (E_RNA) where: Base-Base interactions energy: -293.518 where: short stacking energy: -133.354 Base-Backbone interact. energy: -0.095 local terms energy: -140.742325 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -39.995 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -408.360850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.360850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.518288 (E_RNA) where: Base-Base interactions energy: -276.153 where: short stacking energy: -122.638 Base-Backbone interact. energy: 1.522 local terms energy: -133.887735 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -37.110 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: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -410.961388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.961388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.001536 (E_RNA) where: Base-Base interactions energy: -279.435 where: short stacking energy: -130.916 Base-Backbone interact. energy: -0.127 local terms energy: -131.439242 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -408.750160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.750160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.670712 (E_RNA) where: Base-Base interactions energy: -279.629 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.093 local terms energy: -129.949293 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -354.959138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.959138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.164961 (E_RNA) where: Base-Base interactions energy: -242.389 where: short stacking energy: -98.417 Base-Backbone interact. energy: -1.009 local terms energy: -111.766862 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -300.765801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.765801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.895130 (E_RNA) where: Base-Base interactions energy: -201.044 where: short stacking energy: -86.810 Base-Backbone interact. energy: -0.416 local terms energy: -99.435506 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -385.860263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.860263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.887162 (E_RNA) where: Base-Base interactions energy: -272.243 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.196 local terms energy: -113.448785 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -456.314646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.314646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.511518 (E_RNA) where: Base-Base interactions energy: -313.025 where: short stacking energy: -139.728 Base-Backbone interact. energy: -0.742 local terms energy: -142.744525 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -444.556736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.556736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.739050 (E_RNA) where: Base-Base interactions energy: -318.567 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.048 local terms energy: -126.123816 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -40.932 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: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -430.814190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.814190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.939182 (E_RNA) where: Base-Base interactions energy: -299.673 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.094 local terms energy: -131.172328 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -38.429 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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -425.182257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.182257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.319424 (E_RNA) where: Base-Base interactions energy: -298.273 where: short stacking energy: -129.376 Base-Backbone interact. energy: -0.511 local terms energy: -126.535207 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -31.228 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -416.684817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.684817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.914815 (E_RNA) where: Base-Base interactions energy: -280.205 where: short stacking energy: -126.851 Base-Backbone interact. energy: -0.237 local terms energy: -136.472446 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -410.363822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.363822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.124246 (E_RNA) where: Base-Base interactions energy: -278.889 where: short stacking energy: -132.165 Base-Backbone interact. energy: -0.014 local terms energy: -132.221623 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -405.035588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.035588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.097036 (E_RNA) where: Base-Base interactions energy: -277.702 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.002 local terms energy: -127.393417 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -38.477 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -377.588795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.588795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.809487 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.268 local terms energy: -112.485988 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -348.839559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.839559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.909754 (E_RNA) where: Base-Base interactions energy: -243.214 where: short stacking energy: -116.851 Base-Backbone interact. energy: 1.123 local terms energy: -106.818420 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -28.039 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: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -364.788754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.788754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.299729 (E_RNA) where: Base-Base interactions energy: -259.117 where: short stacking energy: -107.536 Base-Backbone interact. energy: -0.623 local terms energy: -105.559564 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -466.374346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.374346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.878513 (E_RNA) where: Base-Base interactions energy: -325.635 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.746 local terms energy: -140.497862 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -43.454 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: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -449.567602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.567602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.695338 (E_RNA) where: Base-Base interactions energy: -308.637 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.305 local terms energy: -140.753080 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -426.630321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.630321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.936085 (E_RNA) where: Base-Base interactions energy: -289.932 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.000 local terms energy: -137.003621 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -423.836195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.836195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.341609 (E_RNA) where: Base-Base interactions energy: -288.844 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.910 local terms energy: -134.588229 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -420.342872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.342872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.408869 (E_RNA) where: Base-Base interactions energy: -298.732 where: short stacking energy: -120.636 Base-Backbone interact. energy: -0.046 local terms energy: -121.631093 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -415.047955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.047955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.148837 (E_RNA) where: Base-Base interactions energy: -277.238 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.101 local terms energy: -137.809052 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -39.944 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -387.123723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.123723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.237002 (E_RNA) where: Base-Base interactions energy: -262.513 where: short stacking energy: -111.259 Base-Backbone interact. energy: -0.741 local terms energy: -123.983108 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -395.502647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.502647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.913585 (E_RNA) where: Base-Base interactions energy: -272.416 where: short stacking energy: -109.670 Base-Backbone interact. energy: -0.172 local terms energy: -123.325776 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -360.674102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.674102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.879383 (E_RNA) where: Base-Base interactions energy: -251.157 where: short stacking energy: -108.287 Base-Backbone interact. energy: -0.098 local terms energy: -109.624827 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -34.092 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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -340.465250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.465250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.714334 (E_RNA) where: Base-Base interactions energy: -224.658 where: short stacking energy: -94.647 Base-Backbone interact. energy: -0.505 local terms energy: -115.551295 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -462.703849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.703849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.943900 (E_RNA) where: Base-Base interactions energy: -309.294 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.334 local terms energy: -153.316148 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -44.730 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: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -443.828161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.828161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.914161 (E_RNA) where: Base-Base interactions energy: -303.345 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.160 local terms energy: -140.409009 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -437.596347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.596347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.815604 (E_RNA) where: Base-Base interactions energy: -297.767 where: short stacking energy: -130.049 Base-Backbone interact. energy: -0.026 local terms energy: -140.022457 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -41.426 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -428.038202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.038202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.251460 (E_RNA) where: Base-Base interactions energy: -288.694 where: short stacking energy: -133.403 Base-Backbone interact. energy: 0.012 local terms energy: -139.569820 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -42.777 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: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -412.942459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.942459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.999334 (E_RNA) where: Base-Base interactions energy: -279.564 where: short stacking energy: -127.907 Base-Backbone interact. energy: -0.034 local terms energy: -133.401705 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -39.217 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: 381 Temperature: 1.150000 Total energy: -407.461397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.461397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.612146 (E_RNA) where: Base-Base interactions energy: -281.311 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.024 local terms energy: -126.277410 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -35.221 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -397.613175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.613175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.545178 (E_RNA) where: Base-Base interactions energy: -279.782 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.296 local terms energy: -118.466567 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -369.282261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.282261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.494284 (E_RNA) where: Base-Base interactions energy: -254.724 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.383 local terms energy: -114.386798 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -23.795 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -301.905808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.905808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.493952 (E_RNA) where: Base-Base interactions energy: -194.619 where: short stacking energy: -81.830 Base-Backbone interact. energy: -1.553 local terms energy: -106.322600 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -18.696 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: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -353.055715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.055715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.552766 (E_RNA) where: Base-Base interactions energy: -241.488 where: short stacking energy: -105.003 Base-Backbone interact. energy: 0.061 local terms energy: -112.126349 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -30.910 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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -451.615160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.615160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.806179 (E_RNA) where: Base-Base interactions energy: -308.722 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.009 local terms energy: -143.075511 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -43.587 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: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -441.985552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.985552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.236295 (E_RNA) where: Base-Base interactions energy: -300.921 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.328 local terms energy: -140.987825 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -428.846748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.846748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.006198 (E_RNA) where: Base-Base interactions energy: -296.959 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.280 local terms energy: -131.767337 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -430.526318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.526318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.684132 (E_RNA) where: Base-Base interactions energy: -297.089 where: short stacking energy: -128.967 Base-Backbone interact. energy: -0.002 local terms energy: -133.592685 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -416.397676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.397676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.553384 (E_RNA) where: Base-Base interactions energy: -293.650 where: short stacking energy: -126.445 Base-Backbone interact. energy: 0.575 local terms energy: -123.478707 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -33.602 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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -420.952539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.952539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.165754 (E_RNA) where: Base-Base interactions energy: -284.767 where: short stacking energy: -116.914 Base-Backbone interact. energy: -1.084 local terms energy: -135.314816 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -410.008872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.008872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.043260 (E_RNA) where: Base-Base interactions energy: -297.781 where: short stacking energy: -120.424 Base-Backbone interact. energy: -1.203 local terms energy: -111.059012 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -392.978660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.978660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.190205 (E_RNA) where: Base-Base interactions energy: -276.398 where: short stacking energy: -113.966 Base-Backbone interact. energy: -1.463 local terms energy: -115.329899 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -341.569078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.569078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.726213 (E_RNA) where: Base-Base interactions energy: -238.521 where: short stacking energy: -103.453 Base-Backbone interact. energy: 1.127 local terms energy: -104.332154 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -315.150629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.150629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.216343 (E_RNA) where: Base-Base interactions energy: -208.807 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.480 local terms energy: -105.929413 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -451.656205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.656205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.768470 (E_RNA) where: Base-Base interactions energy: -304.317 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.615 local terms energy: -146.837149 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -444.061694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.061694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.446509 (E_RNA) where: Base-Base interactions energy: -305.448 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.725 local terms energy: -138.273689 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -441.271094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.271094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.279723 (E_RNA) where: Base-Base interactions energy: -302.607 where: short stacking energy: -130.433 Base-Backbone interact. energy: 1.618 local terms energy: -140.290463 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -33.017 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -420.293600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.293600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.406673 (E_RNA) where: Base-Base interactions energy: -288.097 where: short stacking energy: -125.313 Base-Backbone interact. energy: -0.679 local terms energy: -131.631035 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -34.527 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -433.653236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.653236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.746096 (E_RNA) where: Base-Base interactions energy: -296.023 where: short stacking energy: -139.158 Base-Backbone interact. energy: -0.053 local terms energy: -137.669359 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -38.413 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -386.987073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.987073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.431062 (E_RNA) where: Base-Base interactions energy: -256.063 where: short stacking energy: -125.851 Base-Backbone interact. energy: -0.415 local terms energy: -130.952414 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -411.725513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.725513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.007473 (E_RNA) where: Base-Base interactions energy: -281.206 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.387 local terms energy: -130.414923 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -38.175 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: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -395.534203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.534203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.724066 (E_RNA) where: Base-Base interactions energy: -274.977 where: short stacking energy: -119.086 Base-Backbone interact. energy: 0.228 local terms energy: -120.974791 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -337.645637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.645637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.874452 (E_RNA) where: Base-Base interactions energy: -237.000 where: short stacking energy: -101.195 Base-Backbone interact. energy: -0.362 local terms energy: -100.512723 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -297.006066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.006066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.135338 (E_RNA) where: Base-Base interactions energy: -187.393 where: short stacking energy: -82.710 Base-Backbone interact. energy: -0.148 local terms energy: -109.594441 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -18.380 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: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -457.423841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.423841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.423841 (E_RNA) where: Base-Base interactions energy: -315.033 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.758 local terms energy: -141.632848 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -444.363224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.363224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.721977 (E_RNA) where: Base-Base interactions energy: -311.681 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.693 local terms energy: -132.347517 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -37.128 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: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -439.208952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.208952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.277811 (E_RNA) where: Base-Base interactions energy: -297.351 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.739 local terms energy: -141.188312 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -436.916990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.916990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.029858 (E_RNA) where: Base-Base interactions energy: -300.014 where: short stacking energy: -133.167 Base-Backbone interact. energy: 1.458 local terms energy: -138.474380 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -44.176 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -426.352270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.352270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.687811 (E_RNA) where: Base-Base interactions energy: -291.262 where: short stacking energy: -135.885 Base-Backbone interact. energy: 0.538 local terms energy: -135.964723 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -395.884784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.884784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.203078 (E_RNA) where: Base-Base interactions energy: -276.735 where: short stacking energy: -106.740 Base-Backbone interact. energy: -0.766 local terms energy: -118.702788 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -24.925 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -398.821842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.821842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.002221 (E_RNA) where: Base-Base interactions energy: -271.117 where: short stacking energy: -116.720 Base-Backbone interact. energy: 0.141 local terms energy: -128.026124 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -32.246 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: 384 Temperature: 1.250000 Total energy: -374.067194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.067194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227980 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.123 local terms energy: -122.587135 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -31.555 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: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -282.645546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.645546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.692410 (E_RNA) where: Base-Base interactions energy: -188.937 where: short stacking energy: -84.419 Base-Backbone interact. energy: -0.282 local terms energy: -93.473655 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -306.982483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.982483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.646860 (E_RNA) where: Base-Base interactions energy: -209.122 where: short stacking energy: -95.978 Base-Backbone interact. energy: -0.159 local terms energy: -98.365253 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -21.191 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: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -452.218674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.218674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.039761 (E_RNA) where: Base-Base interactions energy: -303.733 where: short stacking energy: -130.178 Base-Backbone interact. energy: -0.601 local terms energy: -148.706150 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -442.281754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.281754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.384063 (E_RNA) where: Base-Base interactions energy: -306.428 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.381 local terms energy: -135.575006 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -440.824103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.824103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.916349 (E_RNA) where: Base-Base interactions energy: -301.599 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.024 local terms energy: -139.293804 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -424.978826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.978826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.216315 (E_RNA) where: Base-Base interactions energy: -297.282 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.628 local terms energy: -127.306896 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -424.687161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.687161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.725523 (E_RNA) where: Base-Base interactions energy: -288.633 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.337 local terms energy: -135.755357 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -420.490088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.490088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.537086 (E_RNA) where: Base-Base interactions energy: -292.761 where: short stacking energy: -135.469 Base-Backbone interact. energy: -0.064 local terms energy: -127.712187 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -393.688004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.688004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.178303 (E_RNA) where: Base-Base interactions energy: -285.966 where: short stacking energy: -126.480 Base-Backbone interact. energy: -0.142 local terms energy: -108.070396 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -397.335021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.335021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.341581 (E_RNA) where: Base-Base interactions energy: -273.131 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.882 local terms energy: -124.328935 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -305.143339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.143339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.664595 (E_RNA) where: Base-Base interactions energy: -211.019 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.351 local terms energy: -94.294600 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -303.851032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.851032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.851032 (E_RNA) where: Base-Base interactions energy: -190.869 where: short stacking energy: -95.841 Base-Backbone interact. energy: 0.709 local terms energy: -113.691296 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -443.554709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.554709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.616666 (E_RNA) where: Base-Base interactions energy: -298.079 where: short stacking energy: -135.238 Base-Backbone interact. energy: 0.242 local terms energy: -145.779459 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -445.160964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.160964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.225966 (E_RNA) where: Base-Base interactions energy: -301.691 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.867 local terms energy: -142.668592 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -442.711118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.711118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.822493 (E_RNA) where: Base-Base interactions energy: -308.324 where: short stacking energy: -134.811 Base-Backbone interact. energy: -0.315 local terms energy: -134.183158 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -37.628 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: 386 Temperature: 1.050000 Total energy: -433.468335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.468335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.549381 (E_RNA) where: Base-Base interactions energy: -300.757 where: short stacking energy: -126.986 Base-Backbone interact. energy: -1.303 local terms energy: -131.489912 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -430.702743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.702743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.985346 (E_RNA) where: Base-Base interactions energy: -303.512 where: short stacking energy: -138.392 Base-Backbone interact. energy: -0.187 local terms energy: -127.286488 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -38.416 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: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -406.744042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.744042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.306346 (E_RNA) where: Base-Base interactions energy: -282.639 where: short stacking energy: -121.281 Base-Backbone interact. energy: -1.073 local terms energy: -123.594378 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -33.666 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: 386 Temperature: 1.200000 Total energy: -399.990050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.990050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.208686 (E_RNA) where: Base-Base interactions energy: -272.949 where: short stacking energy: -118.040 Base-Backbone interact. energy: -0.137 local terms energy: -127.122116 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -376.805720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.805720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.064713 (E_RNA) where: Base-Base interactions energy: -262.276 where: short stacking energy: -114.322 Base-Backbone interact. energy: 0.507 local terms energy: -115.295959 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -29.994 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: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -363.674304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.674304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.705818 (E_RNA) where: Base-Base interactions energy: -251.721 where: short stacking energy: -112.485 Base-Backbone interact. energy: -0.022 local terms energy: -111.962812 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -31.008 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -309.593529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.593529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.834523 (E_RNA) where: Base-Base interactions energy: -206.687 where: short stacking energy: -105.422 Base-Backbone interact. energy: -0.328 local terms energy: -106.819785 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -461.478787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.478787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.485374 (E_RNA) where: Base-Base interactions energy: -322.095 where: short stacking energy: -143.469 Base-Backbone interact. energy: 0.178 local terms energy: -139.567522 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -442.752362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.752362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.807704 (E_RNA) where: Base-Base interactions energy: -298.906 where: short stacking energy: -128.370 Base-Backbone interact. energy: -1.558 local terms energy: -142.343237 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -33.731 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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -421.009129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.009129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.112473 (E_RNA) where: Base-Base interactions energy: -290.379 where: short stacking energy: -109.536 Base-Backbone interact. energy: -0.338 local terms energy: -130.395236 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -28.400 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -431.596106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.596106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.676524 (E_RNA) where: Base-Base interactions energy: -290.799 where: short stacking energy: -139.467 Base-Backbone interact. energy: 0.955 local terms energy: -141.831859 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -435.636534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.636534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.769292 (E_RNA) where: Base-Base interactions energy: -294.772 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.637 local terms energy: -140.360032 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -410.553806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.553806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.581207 (E_RNA) where: Base-Base interactions energy: -291.805 where: short stacking energy: -122.829 Base-Backbone interact. energy: 1.446 local terms energy: -120.221909 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -410.021596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.021596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.055153 (E_RNA) where: Base-Base interactions energy: -281.195 where: short stacking energy: -114.930 Base-Backbone interact. energy: -0.416 local terms energy: -128.443519 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -393.137451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.137451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.329219 (E_RNA) where: Base-Base interactions energy: -268.290 where: short stacking energy: -105.945 Base-Backbone interact. energy: -0.278 local terms energy: -124.761116 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -369.211002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.211002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.760063 (E_RNA) where: Base-Base interactions energy: -251.005 where: short stacking energy: -121.314 Base-Backbone interact. energy: -0.006 local terms energy: -118.749326 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -301.366332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.366332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.660350 (E_RNA) where: Base-Base interactions energy: -200.543 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.128 local terms energy: -100.988730 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -448.502516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.502516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.601423 (E_RNA) where: Base-Base interactions energy: -322.432 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.742 local terms energy: -125.427761 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -449.420678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.420678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.539235 (E_RNA) where: Base-Base interactions energy: -305.183 where: short stacking energy: -132.270 Base-Backbone interact. energy: 0.913 local terms energy: -145.269647 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -38.867 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -435.135098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.135098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.998985 (E_RNA) where: Base-Base interactions energy: -310.836 where: short stacking energy: -123.235 Base-Backbone interact. energy: -0.601 local terms energy: -124.562192 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -31.990 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: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -429.993697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.993697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.130334 (E_RNA) where: Base-Base interactions energy: -296.812 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.020 local terms energy: -133.298486 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -37.960 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -439.909993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.909993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.439406 (E_RNA) where: Base-Base interactions energy: -312.879 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.336 local terms energy: -127.224754 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -400.526150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.526150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.033290 (E_RNA) where: Base-Base interactions energy: -270.256 where: short stacking energy: -120.276 Base-Backbone interact. energy: -1.107 local terms energy: -129.671220 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -372.146262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.146262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.409751 (E_RNA) where: Base-Base interactions energy: -253.411 where: short stacking energy: -111.227 Base-Backbone interact. energy: -0.039 local terms energy: -118.959942 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -390.716385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.716385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.923612 (E_RNA) where: Base-Base interactions energy: -279.495 where: short stacking energy: -105.593 Base-Backbone interact. energy: -0.628 local terms energy: -110.800050 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -349.587952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.587952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.659188 (E_RNA) where: Base-Base interactions energy: -233.650 where: short stacking energy: -99.542 Base-Backbone interact. energy: -0.368 local terms energy: -115.640821 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -31.245 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: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -306.606618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.606618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.008825 (E_RNA) where: Base-Base interactions energy: -184.410 where: short stacking energy: -83.999 Base-Backbone interact. energy: -0.308 local terms energy: -122.291107 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -451.195120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.195120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.274015 (E_RNA) where: Base-Base interactions energy: -309.912 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.749 local terms energy: -140.612352 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -37.985 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -445.078197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.078197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.306170 (E_RNA) where: Base-Base interactions energy: -309.408 where: short stacking energy: -132.565 Base-Backbone interact. energy: -0.382 local terms energy: -135.516942 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -36.407 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -430.375923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.375923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.043358 (E_RNA) where: Base-Base interactions energy: -289.050 where: short stacking energy: -122.884 Base-Backbone interact. energy: 2.099 local terms energy: -144.092790 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -431.461081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.461081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.685799 (E_RNA) where: Base-Base interactions energy: -298.580 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.712 local terms energy: -132.394156 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -426.601180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.601180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.714860 (E_RNA) where: Base-Base interactions energy: -305.989 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.318 local terms energy: -120.408364 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -31.060 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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -394.945547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.945547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.027238 (E_RNA) where: Base-Base interactions energy: -271.668 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.224 local terms energy: -123.134371 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -399.761564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.761564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.203757 (E_RNA) where: Base-Base interactions energy: -274.224 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.625 local terms energy: -125.354917 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -374.200248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.200248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.546089 (E_RNA) where: Base-Base interactions energy: -246.471 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.880 local terms energy: -127.195184 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -315.657482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.657482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.684529 (E_RNA) where: Base-Base interactions energy: -213.951 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.211 local terms energy: -101.522844 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -302.039391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.039391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.120445 (E_RNA) where: Base-Base interactions energy: -199.127 where: short stacking energy: -92.895 Base-Backbone interact. energy: 0.337 local terms energy: -103.330044 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -23.207 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: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -440.380800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.380800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.458248 (E_RNA) where: Base-Base interactions energy: -313.470 where: short stacking energy: -136.339 Base-Backbone interact. energy: -0.795 local terms energy: -126.193016 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -457.281135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.281135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.450227 (E_RNA) where: Base-Base interactions energy: -324.657 where: short stacking energy: -126.392 Base-Backbone interact. energy: -0.767 local terms energy: -132.026057 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -437.153352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.153352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.447110 (E_RNA) where: Base-Base interactions energy: -305.596 where: short stacking energy: -132.748 Base-Backbone interact. energy: -0.189 local terms energy: -131.661972 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -426.805614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.805614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.121833 (E_RNA) where: Base-Base interactions energy: -296.260 where: short stacking energy: -129.655 Base-Backbone interact. energy: 0.447 local terms energy: -131.308595 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -37.637 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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -427.836054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.836054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.836054 (E_RNA) where: Base-Base interactions energy: -298.425 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.180 local terms energy: -129.231377 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -35.780 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -411.928453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.928453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.019057 (E_RNA) where: Base-Base interactions energy: -280.375 where: short stacking energy: -134.069 Base-Backbone interact. energy: -0.077 local terms energy: -131.566660 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -44.187 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -407.493036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.493036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.739012 (E_RNA) where: Base-Base interactions energy: -283.962 where: short stacking energy: -122.773 Base-Backbone interact. energy: -0.015 local terms energy: -123.761607 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -42.698 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: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -378.582466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.582466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.661914 (E_RNA) where: Base-Base interactions energy: -272.781 where: short stacking energy: -111.371 Base-Backbone interact. energy: -1.122 local terms energy: -104.758522 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -307.609756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.609756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.720503 (E_RNA) where: Base-Base interactions energy: -195.275 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.165 local terms energy: -112.280711 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -25.806 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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -290.244100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.244100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.350165 (E_RNA) where: Base-Base interactions energy: -197.431 where: short stacking energy: -95.744 Base-Backbone interact. energy: 0.272 local terms energy: -93.191347 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -452.422747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.422747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.591763 (E_RNA) where: Base-Base interactions energy: -313.283 where: short stacking energy: -128.529 Base-Backbone interact. energy: -1.065 local terms energy: -138.243011 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -446.632785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.632785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.759719 (E_RNA) where: Base-Base interactions energy: -307.292 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.504 local terms energy: -138.963083 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -438.906877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.906877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.010453 (E_RNA) where: Base-Base interactions energy: -307.252 where: short stacking energy: -127.087 Base-Backbone interact. energy: -0.355 local terms energy: -131.402936 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -422.959824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.959824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.037438 (E_RNA) where: Base-Base interactions energy: -298.702 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.052 local terms energy: -124.283635 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -30.848 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -418.111010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.111010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.254846 (E_RNA) where: Base-Base interactions energy: -291.189 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.488 local terms energy: -126.577159 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -37.604 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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -392.540033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.540033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.652950 (E_RNA) where: Base-Base interactions energy: -274.011 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.825 local terms energy: -117.817616 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -32.793 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -374.646597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.646597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.701916 (E_RNA) where: Base-Base interactions energy: -251.924 where: short stacking energy: -98.930 Base-Backbone interact. energy: -0.366 local terms energy: -122.411754 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -20.984 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: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -380.294457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.294457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.315808 (E_RNA) where: Base-Base interactions energy: -274.879 where: short stacking energy: -112.245 Base-Backbone interact. energy: -0.643 local terms energy: -104.794193 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -30.334 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -361.406398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.406398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.599799 (E_RNA) where: Base-Base interactions energy: -250.719 where: short stacking energy: -104.156 Base-Backbone interact. energy: -0.166 local terms energy: -110.714473 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -28.269 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: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -296.968012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.968012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.689387 (E_RNA) where: Base-Base interactions energy: -197.805 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.232 local terms energy: -99.652341 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -15.232 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: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -454.069521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.069521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.134400 (E_RNA) where: Base-Base interactions energy: -313.777 where: short stacking energy: -131.751 Base-Backbone interact. energy: -0.650 local terms energy: -139.707512 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -448.996629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.996629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.080698 (E_RNA) where: Base-Base interactions energy: -314.443 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.079 local terms energy: -134.558617 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -431.102214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.102214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.375720 (E_RNA) where: Base-Base interactions energy: -300.230 where: short stacking energy: -127.746 Base-Backbone interact. energy: -0.240 local terms energy: -130.906222 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -425.445107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.445107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.523182 (E_RNA) where: Base-Base interactions energy: -290.009 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.030 local terms energy: -135.484870 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -38.326 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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -418.026936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.026936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.177309 (E_RNA) where: Base-Base interactions energy: -291.145 where: short stacking energy: -133.308 Base-Backbone interact. energy: -1.130 local terms energy: -125.902788 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -34.086 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: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -399.503392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.503392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.726959 (E_RNA) where: Base-Base interactions energy: -274.403 where: short stacking energy: -117.761 Base-Backbone interact. energy: 1.028 local terms energy: -126.352596 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -30.200 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -392.347507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.347507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.623526 (E_RNA) where: Base-Base interactions energy: -267.969 where: short stacking energy: -110.999 Base-Backbone interact. energy: -0.465 local terms energy: -124.189747 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -36.803 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: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -380.562511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.562511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.682057 (E_RNA) where: Base-Base interactions energy: -259.144 where: short stacking energy: -102.715 Base-Backbone interact. energy: -0.097 local terms energy: -121.440936 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -385.094836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.094836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.152398 (E_RNA) where: Base-Base interactions energy: -267.180 where: short stacking energy: -108.754 Base-Backbone interact. energy: -0.038 local terms energy: -117.934799 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -32.559 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -308.920010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.920010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.040134 (E_RNA) where: Base-Base interactions energy: -216.298 where: short stacking energy: -93.786 Base-Backbone interact. energy: -0.341 local terms energy: -92.400607 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -453.882983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.882983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.955430 (E_RNA) where: Base-Base interactions energy: -315.207 where: short stacking energy: -142.324 Base-Backbone interact. energy: 0.606 local terms energy: -139.354389 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -37.228 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: 393 Temperature: 0.950000 Total energy: -429.311382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.311382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.471159 (E_RNA) where: Base-Base interactions energy: -296.193 where: short stacking energy: -129.818 Base-Backbone interact. energy: -0.149 local terms energy: -133.130009 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -32.910 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: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -436.069193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.069193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.517340 (E_RNA) where: Base-Base interactions energy: -294.307 where: short stacking energy: -134.003 Base-Backbone interact. energy: -0.329 local terms energy: -141.881270 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -38.392 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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -426.098966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.098966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.347295 (E_RNA) where: Base-Base interactions energy: -291.728 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.620 local terms energy: -133.999037 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -419.179947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.179947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.211963 (E_RNA) where: Base-Base interactions energy: -287.252 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.536 local terms energy: -131.424725 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -415.379111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.379111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.565995 (E_RNA) where: Base-Base interactions energy: -280.084 where: short stacking energy: -113.963 Base-Backbone interact. energy: -0.855 local terms energy: -134.627766 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -36.974 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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -413.660476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.660476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.752953 (E_RNA) where: Base-Base interactions energy: -286.812 where: short stacking energy: -122.144 Base-Backbone interact. energy: 0.431 local terms energy: -127.371976 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -35.640 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -393.108578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.108578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.354922 (E_RNA) where: Base-Base interactions energy: -274.403 where: short stacking energy: -114.687 Base-Backbone interact. energy: -0.793 local terms energy: -118.158670 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -373.686401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.686401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.779390 (E_RNA) where: Base-Base interactions energy: -270.160 where: short stacking energy: -106.953 Base-Backbone interact. energy: 1.718 local terms energy: -105.338349 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -350.858012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.858012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.506276 (E_RNA) where: Base-Base interactions energy: -234.911 where: short stacking energy: -110.577 Base-Backbone interact. energy: 0.313 local terms energy: -116.908858 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -434.184724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.184724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.302078 (E_RNA) where: Base-Base interactions energy: -309.517 where: short stacking energy: -125.054 Base-Backbone interact. energy: -1.031 local terms energy: -123.753880 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -441.272075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.272075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.589536 (E_RNA) where: Base-Base interactions energy: -308.020 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.034 local terms energy: -133.534878 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -458.992519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.992519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.021998 (E_RNA) where: Base-Base interactions energy: -313.208 where: short stacking energy: -140.476 Base-Backbone interact. energy: 0.343 local terms energy: -146.156883 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -39.484 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: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -436.633614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.633614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.801200 (E_RNA) where: Base-Base interactions energy: -298.951 where: short stacking energy: -127.988 Base-Backbone interact. energy: 0.566 local terms energy: -138.415854 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -39.197 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: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -408.258665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.258665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.340353 (E_RNA) where: Base-Base interactions energy: -274.110 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.902 local terms energy: -133.328471 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -36.567 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: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -408.400700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.400700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.616195 (E_RNA) where: Base-Base interactions energy: -291.657 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.020 local terms energy: -116.938339 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -38.731 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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -399.621169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.621169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.376701 (E_RNA) where: Base-Base interactions energy: -272.788 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.223 local terms energy: -127.366479 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -40.059 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -393.344150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.344150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.566638 (E_RNA) where: Base-Base interactions energy: -260.368 where: short stacking energy: -122.274 Base-Backbone interact. energy: -0.165 local terms energy: -133.033263 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -383.511886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.511886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.964040 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -110.575 Base-Backbone interact. energy: 0.359 local terms energy: -119.820908 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -32.540 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: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -371.432931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.432931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.606658 (E_RNA) where: Base-Base interactions energy: -247.016 where: short stacking energy: -97.780 Base-Backbone interact. energy: -1.369 local terms energy: -123.222184 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -31.957 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -439.053894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.053894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.095100 (E_RNA) where: Base-Base interactions energy: -314.510 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.480 local terms energy: -124.105128 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -32.290 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -453.689369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.689369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.054674 (E_RNA) where: Base-Base interactions energy: -313.626 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.150 local terms energy: -140.279015 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -44.904 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: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -434.419575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.419575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.552501 (E_RNA) where: Base-Base interactions energy: -288.745 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.713 local terms energy: -145.094785 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -435.079487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.079487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.089822 (E_RNA) where: Base-Base interactions energy: -305.396 where: short stacking energy: -127.752 Base-Backbone interact. energy: -0.558 local terms energy: -129.136282 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -413.389201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.389201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.718625 (E_RNA) where: Base-Base interactions energy: -284.385 where: short stacking energy: -116.830 Base-Backbone interact. energy: -1.487 local terms energy: -127.845733 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -35.176 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -401.969759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.969759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.456642 (E_RNA) where: Base-Base interactions energy: -273.644 where: short stacking energy: -117.348 Base-Backbone interact. energy: -0.529 local terms energy: -128.283598 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -398.693778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.693778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.786566 (E_RNA) where: Base-Base interactions energy: -281.324 where: short stacking energy: -118.804 Base-Backbone interact. energy: -0.420 local terms energy: -117.042574 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -394.132392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.132392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.379129 (E_RNA) where: Base-Base interactions energy: -264.927 where: short stacking energy: -101.630 Base-Backbone interact. energy: -1.146 local terms energy: -128.305404 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -26.950 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -374.296969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.296969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.064798 (E_RNA) where: Base-Base interactions energy: -274.927 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.210 local terms energy: -99.928221 where: bonds (distance) C4'-P energy: -8.829 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -328.202130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.202130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.380737 (E_RNA) where: Base-Base interactions energy: -223.400 where: short stacking energy: -97.564 Base-Backbone interact. energy: -0.355 local terms energy: -104.625557 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -461.781050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.781050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.890759 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.181 local terms energy: -145.840617 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -39.287 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -431.134784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.134784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.391615 (E_RNA) where: Base-Base interactions energy: -293.421 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.560 local terms energy: -137.410162 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -438.058878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.058878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.166613 (E_RNA) where: Base-Base interactions energy: -297.333 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.199 local terms energy: -140.634471 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -41.911 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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -438.362716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.362716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.412966 (E_RNA) where: Base-Base interactions energy: -299.369 where: short stacking energy: -126.284 Base-Backbone interact. energy: -0.266 local terms energy: -138.777773 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -40.717 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -430.667300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.667300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.225852 (E_RNA) where: Base-Base interactions energy: -292.912 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.013 local terms energy: -138.301464 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -385.614995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.614995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.674805 (E_RNA) where: Base-Base interactions energy: -258.877 where: short stacking energy: -116.165 Base-Backbone interact. energy: -0.324 local terms energy: -126.473541 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -361.366685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.366685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.532127 (E_RNA) where: Base-Base interactions energy: -248.680 where: short stacking energy: -108.539 Base-Backbone interact. energy: -0.289 local terms energy: -112.563651 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -31.626 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: 396 Temperature: 1.250000 Total energy: -381.558011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.558011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.714706 (E_RNA) where: Base-Base interactions energy: -266.847 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.280 local terms energy: -114.588195 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -362.434535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.434535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.852355 (E_RNA) where: Base-Base interactions energy: -254.636 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.866 local terms energy: -107.350520 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -362.009551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.009551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.459977 (E_RNA) where: Base-Base interactions energy: -248.768 where: short stacking energy: -113.843 Base-Backbone interact. energy: -0.209 local terms energy: -113.482267 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -469.590623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.590623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.720254 (E_RNA) where: Base-Base interactions energy: -319.332 where: short stacking energy: -147.546 Base-Backbone interact. energy: -1.128 local terms energy: -149.260525 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -42.174 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: 397 Temperature: 0.950000 Total energy: -446.409404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.409404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.427063 (E_RNA) where: Base-Base interactions energy: -304.373 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.005 local terms energy: -142.048766 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -41.849 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -424.197304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.197304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.137108 (E_RNA) where: Base-Base interactions energy: -298.112 where: short stacking energy: -120.672 Base-Backbone interact. energy: -0.083 local terms energy: -126.942210 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -432.537982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.537982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.567600 (E_RNA) where: Base-Base interactions energy: -291.849 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.157 local terms energy: -140.561041 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -415.951911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.951911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.193061 (E_RNA) where: Base-Base interactions energy: -279.856 where: short stacking energy: -117.997 Base-Backbone interact. energy: -1.486 local terms energy: -134.851125 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -380.671479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.671479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.400553 (E_RNA) where: Base-Base interactions energy: -257.184 where: short stacking energy: -99.150 Base-Backbone interact. energy: -1.419 local terms energy: -122.797853 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -381.981511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.981511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.100642 (E_RNA) where: Base-Base interactions energy: -261.502 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.949 local terms energy: -119.648950 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -29.356 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: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -369.788826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.788826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.973192 (E_RNA) where: Base-Base interactions energy: -249.482 where: short stacking energy: -112.408 Base-Backbone interact. energy: -0.422 local terms energy: -120.069246 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -359.160152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.160152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.019936 (E_RNA) where: Base-Base interactions energy: -250.727 where: short stacking energy: -106.053 Base-Backbone interact. energy: -1.494 local terms energy: -107.799311 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -25.998 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -354.868883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.868883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.021483 (E_RNA) where: Base-Base interactions energy: -255.429 where: short stacking energy: -105.612 Base-Backbone interact. energy: -0.139 local terms energy: -99.453167 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -26.661 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -461.031159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.031159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.322169 (E_RNA) where: Base-Base interactions energy: -316.813 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.457 local terms energy: -144.051765 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -40.773 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -450.535061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.535061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.586298 (E_RNA) where: Base-Base interactions energy: -307.579 where: short stacking energy: -127.831 Base-Backbone interact. energy: -0.247 local terms energy: -142.759878 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -40.776 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -440.102386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.102386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.165171 (E_RNA) where: Base-Base interactions energy: -309.029 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.066 local terms energy: -131.070321 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -435.298702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.298702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.394323 (E_RNA) where: Base-Base interactions energy: -293.850 where: short stacking energy: -124.015 Base-Backbone interact. energy: -0.579 local terms energy: -140.965449 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -30.164 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -429.585348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.585348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.739596 (E_RNA) where: Base-Base interactions energy: -302.463 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.595 local terms energy: -126.681800 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -36.675 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -413.217359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.217359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.314177 (E_RNA) where: Base-Base interactions energy: -288.332 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.181 local terms energy: -124.801323 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -384.800198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.800198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.009013 (E_RNA) where: Base-Base interactions energy: -272.504 where: short stacking energy: -110.205 Base-Backbone interact. energy: -0.412 local terms energy: -112.093281 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -368.594351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.594351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.863395 (E_RNA) where: Base-Base interactions energy: -254.838 where: short stacking energy: -115.176 Base-Backbone interact. energy: -0.238 local terms energy: -113.787593 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -359.338697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.338697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.878472 (E_RNA) where: Base-Base interactions energy: -245.987 where: short stacking energy: -113.999 Base-Backbone interact. energy: 0.816 local terms energy: -114.707446 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -28.926 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: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -373.316627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.316627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.088301 (E_RNA) where: Base-Base interactions energy: -245.772 where: short stacking energy: -108.203 Base-Backbone interact. energy: 0.655 local terms energy: -128.971165 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -30.589 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: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -453.959126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.959126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.079786 (E_RNA) where: Base-Base interactions energy: -303.921 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.276 local terms energy: -149.882901 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -451.102359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.102359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.172215 (E_RNA) where: Base-Base interactions energy: -311.483 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.945 local terms energy: -138.744295 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -41.628 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -446.147070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.147070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.214445 (E_RNA) where: Base-Base interactions energy: -302.685 where: short stacking energy: -126.095 Base-Backbone interact. energy: -0.014 local terms energy: -143.515551 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -37.775 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -432.351242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.351242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.455743 (E_RNA) where: Base-Base interactions energy: -301.621 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.003 local terms energy: -130.832439 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -407.809258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.809258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.164311 (E_RNA) where: Base-Base interactions energy: -279.034 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.337 local terms energy: -128.793194 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -29.322 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -406.687117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.687117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.772398 (E_RNA) where: Base-Base interactions energy: -275.761 where: short stacking energy: -123.481 Base-Backbone interact. energy: -0.309 local terms energy: -130.702462 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -33.754 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -378.311040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.311040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.037870 (E_RNA) where: Base-Base interactions energy: -254.431 where: short stacking energy: -100.400 Base-Backbone interact. energy: -0.470 local terms energy: -124.135991 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -357.362689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.362689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.717293 (E_RNA) where: Base-Base interactions energy: -249.378 where: short stacking energy: -108.065 Base-Backbone interact. energy: -1.103 local terms energy: -107.237011 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -29.187 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: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -378.463447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.463447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.168332 (E_RNA) where: Base-Base interactions energy: -264.533 where: short stacking energy: -108.813 Base-Backbone interact. energy: 5.756 local terms energy: -120.390881 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -31.375 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: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -344.885889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.885889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.429158 (E_RNA) where: Base-Base interactions energy: -233.819 where: short stacking energy: -115.650 Base-Backbone interact. energy: 0.676 local terms energy: -112.286389 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -30.375 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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -454.059315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.059315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.078459 (E_RNA) where: Base-Base interactions energy: -301.141 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.295 local terms energy: -152.642678 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -42.658 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -449.903242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.903242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.153010 (E_RNA) where: Base-Base interactions energy: -303.006 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.013 local terms energy: -147.133801 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -446.527672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.527672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.527672 (E_RNA) where: Base-Base interactions energy: -315.900 where: short stacking energy: -121.746 Base-Backbone interact. energy: -0.156 local terms energy: -130.471925 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -31.604 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -423.652503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.652503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.666224 (E_RNA) where: Base-Base interactions energy: -294.649 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.650 local terms energy: -128.367289 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -416.168247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.168247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.549317 (E_RNA) where: Base-Base interactions energy: -280.967 where: short stacking energy: -125.602 Base-Backbone interact. energy: 0.444 local terms energy: -136.026621 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -414.309658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.309658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.464146 (E_RNA) where: Base-Base interactions energy: -293.621 where: short stacking energy: -123.102 Base-Backbone interact. energy: -0.467 local terms energy: -120.376391 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -368.747090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.747090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.239148 (E_RNA) where: Base-Base interactions energy: -239.359 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.119 local terms energy: -129.760754 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -28.984 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -353.452897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.452897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.467442 (E_RNA) where: Base-Base interactions energy: -240.500 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.495 local terms energy: -112.472575 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -24.759 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -349.435825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.435825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.527442 (E_RNA) where: Base-Base interactions energy: -229.810 where: short stacking energy: -106.885 Base-Backbone interact. energy: -1.141 local terms energy: -118.576042 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -386.110126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.110126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.393498 (E_RNA) where: Base-Base interactions energy: -278.225 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.077 local terms energy: -108.091376 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -452.585593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.585593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.670788 (E_RNA) where: Base-Base interactions energy: -309.322 where: short stacking energy: -131.003 Base-Backbone interact. energy: -1.026 local terms energy: -142.322885 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -37.745 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -452.502048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.502048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.503414 (E_RNA) where: Base-Base interactions energy: -306.662 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.329 local terms energy: -145.511920 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -435.556683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.556683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.686826 (E_RNA) where: Base-Base interactions energy: -293.050 where: short stacking energy: -127.897 Base-Backbone interact. energy: -0.015 local terms energy: -142.622563 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -43.250 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -410.045805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.045805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.311085 (E_RNA) where: Base-Base interactions energy: -289.346 where: short stacking energy: -121.876 Base-Backbone interact. energy: -0.752 local terms energy: -120.213001 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -417.902332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.902332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.929016 (E_RNA) where: Base-Base interactions energy: -288.410 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.044 local terms energy: -129.474855 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -424.863012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.863012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.908773 (E_RNA) where: Base-Base interactions energy: -295.832 where: short stacking energy: -131.752 Base-Backbone interact. energy: -0.029 local terms energy: -129.047467 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -39.800 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -365.171307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.171307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.200240 (E_RNA) where: Base-Base interactions energy: -245.875 where: short stacking energy: -107.383 Base-Backbone interact. energy: -0.363 local terms energy: -118.961871 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -27.585 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: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -386.152123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.152123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.325880 (E_RNA) where: Base-Base interactions energy: -262.350 where: short stacking energy: -112.321 Base-Backbone interact. energy: 0.862 local terms energy: -124.838092 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -330.056631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.056631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.718357 (E_RNA) where: Base-Base interactions energy: -227.836 where: short stacking energy: -102.151 Base-Backbone interact. energy: -0.263 local terms energy: -102.619484 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -22.819 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: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -366.295162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.295162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.592407 (E_RNA) where: Base-Base interactions energy: -253.276 where: short stacking energy: -118.166 Base-Backbone interact. energy: -0.135 local terms energy: -113.182187 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -457.652280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.652280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.680418 (E_RNA) where: Base-Base interactions energy: -312.075 where: short stacking energy: -130.878 Base-Backbone interact. energy: -0.732 local terms energy: -144.873730 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -37.692 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -444.413708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.413708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.043798 (E_RNA) where: Base-Base interactions energy: -298.739 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.303 local terms energy: -146.001715 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -436.652356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.652356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.845520 (E_RNA) where: Base-Base interactions energy: -294.869 where: short stacking energy: -143.971 Base-Backbone interact. energy: -0.491 local terms energy: -141.485280 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -414.654073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.654073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.727807 (E_RNA) where: Base-Base interactions energy: -277.235 where: short stacking energy: -126.665 Base-Backbone interact. energy: -0.320 local terms energy: -137.172072 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -36.648 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -410.947412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.947412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.153439 (E_RNA) where: Base-Base interactions energy: -280.060 where: short stacking energy: -137.213 Base-Backbone interact. energy: -1.414 local terms energy: -129.679944 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -36.284 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -413.784901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.784901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.850789 (E_RNA) where: Base-Base interactions energy: -289.543 where: short stacking energy: -117.278 Base-Backbone interact. energy: -0.024 local terms energy: -124.283620 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -398.460981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.460981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.693688 (E_RNA) where: Base-Base interactions energy: -278.910 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.572 local terms energy: -119.211200 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -342.618752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.618752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.866318 (E_RNA) where: Base-Base interactions energy: -230.479 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.264 local terms energy: -112.122738 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -354.411304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.411304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.900211 (E_RNA) where: Base-Base interactions energy: -253.797 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.794 local terms energy: -100.309436 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -330.063689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.063689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.199611 (E_RNA) where: Base-Base interactions energy: -232.804 where: short stacking energy: -103.181 Base-Backbone interact. energy: -0.141 local terms energy: -97.255498 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -454.787563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.787563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.113210 (E_RNA) where: Base-Base interactions energy: -317.560 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.115 local terms energy: -137.438407 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -39.803 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -451.925098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.925098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.994481 (E_RNA) where: Base-Base interactions energy: -296.071 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.806 local terms energy: -155.117281 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -444.641818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.641818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.738625 (E_RNA) where: Base-Base interactions energy: -307.492 where: short stacking energy: -139.253 Base-Backbone interact. energy: -0.166 local terms energy: -137.080870 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -435.603078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.603078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.633844 (E_RNA) where: Base-Base interactions energy: -299.142 where: short stacking energy: -134.646 Base-Backbone interact. energy: -0.793 local terms energy: -135.698581 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -425.470910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.470910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.537834 (E_RNA) where: Base-Base interactions energy: -287.449 where: short stacking energy: -131.881 Base-Backbone interact. energy: -0.175 local terms energy: -137.914222 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -40.940 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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -401.154365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.154365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.265605 (E_RNA) where: Base-Base interactions energy: -267.060 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.122 local terms energy: -134.083460 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -414.968828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.968828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.125067 (E_RNA) where: Base-Base interactions energy: -302.137 where: short stacking energy: -136.308 Base-Backbone interact. energy: -0.976 local terms energy: -112.011621 where: bonds (distance) C4'-P energy: -10.694 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -368.924118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.924118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.168593 (E_RNA) where: Base-Base interactions energy: -256.932 where: short stacking energy: -118.108 Base-Backbone interact. energy: -1.290 local terms energy: -110.945951 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -292.044246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.044246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.225564 (E_RNA) where: Base-Base interactions energy: -194.884 where: short stacking energy: -86.023 Base-Backbone interact. energy: -0.502 local terms energy: -96.839031 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -352.670758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.670758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.940130 (E_RNA) where: Base-Base interactions energy: -234.968 where: short stacking energy: -106.462 Base-Backbone interact. energy: -0.060 local terms energy: -117.912068 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -30.611 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: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -448.810071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.810071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.951633 (E_RNA) where: Base-Base interactions energy: -308.532 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.552 local terms energy: -139.867795 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -450.405618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.405618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.443115 (E_RNA) where: Base-Base interactions energy: -301.807 where: short stacking energy: -138.568 Base-Backbone interact. energy: -1.076 local terms energy: -147.560207 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -445.991736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.991736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.099421 (E_RNA) where: Base-Base interactions energy: -301.403 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.639 local terms energy: -144.058150 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -41.180 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: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -433.135485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.135485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.347482 (E_RNA) where: Base-Base interactions energy: -293.476 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.772 local terms energy: -139.099746 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -419.799652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.799652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.401454 (E_RNA) where: Base-Base interactions energy: -280.638 where: short stacking energy: -125.415 Base-Backbone interact. energy: -0.663 local terms energy: -139.100107 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -41.046 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -414.530635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.530635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.907517 (E_RNA) where: Base-Base interactions energy: -289.718 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.176 local terms energy: -125.014104 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -39.086 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -414.255772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.255772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.305611 (E_RNA) where: Base-Base interactions energy: -288.552 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.084 local terms energy: -125.670416 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -386.614892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.614892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.727149 (E_RNA) where: Base-Base interactions energy: -261.663 where: short stacking energy: -109.994 Base-Backbone interact. energy: -1.476 local terms energy: -123.588611 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -27.860 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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -340.630966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.630966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.512783 (E_RNA) where: Base-Base interactions energy: -222.148 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.257 local terms energy: -119.107121 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -290.621204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.621204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.748105 (E_RNA) where: Base-Base interactions energy: -199.924 where: short stacking energy: -88.006 Base-Backbone interact. energy: -0.111 local terms energy: -90.712567 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -467.814734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.814734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.051897 (E_RNA) where: Base-Base interactions energy: -325.766 where: short stacking energy: -143.069 Base-Backbone interact. energy: 0.295 local terms energy: -142.580897 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -443.680560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.680560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.767357 (E_RNA) where: Base-Base interactions energy: -312.561 where: short stacking energy: -134.699 Base-Backbone interact. energy: 0.865 local terms energy: -132.070953 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -453.469738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.469738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.795925 (E_RNA) where: Base-Base interactions energy: -311.934 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.910 local terms energy: -140.951999 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -432.295597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.295597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.318805 (E_RNA) where: Base-Base interactions energy: -300.700 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.006 local terms energy: -131.612570 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -40.045 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: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -417.253335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.253335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.291627 (E_RNA) where: Base-Base interactions energy: -290.181 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.803 local terms energy: -126.307143 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -405.870272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.870272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.066694 (E_RNA) where: Base-Base interactions energy: -281.602 where: short stacking energy: -107.867 Base-Backbone interact. energy: -0.297 local terms energy: -124.167823 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -33.771 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: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -368.332418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.332418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.378394 (E_RNA) where: Base-Base interactions energy: -251.393 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.158 local terms energy: -116.827223 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -2.869 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -383.502524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.502524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.742680 (E_RNA) where: Base-Base interactions energy: -260.322 where: short stacking energy: -106.839 Base-Backbone interact. energy: -0.542 local terms energy: -122.879015 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -31.171 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: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -298.684729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.684729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.846146 (E_RNA) where: Base-Base interactions energy: -188.532 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.502 local terms energy: -109.811815 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -24.002 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: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -302.331654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.331654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.426722 (E_RNA) where: Base-Base interactions energy: -194.280 where: short stacking energy: -88.499 Base-Backbone interact. energy: -0.577 local terms energy: -107.570143 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -17.667 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: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -464.074575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.074575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.219488 (E_RNA) where: Base-Base interactions energy: -319.180 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.011 local terms energy: -145.028658 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -454.930039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.930039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.982595 (E_RNA) where: Base-Base interactions energy: -307.387 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.718 local terms energy: -146.877591 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -42.258 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -432.450352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.450352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.609919 (E_RNA) where: Base-Base interactions energy: -299.384 where: short stacking energy: -114.982 Base-Backbone interact. energy: -0.243 local terms energy: -132.983823 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -426.609378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.609378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.721302 (E_RNA) where: Base-Base interactions energy: -298.365 where: short stacking energy: -133.204 Base-Backbone interact. energy: 0.078 local terms energy: -128.434291 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -418.242130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.242130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.325441 (E_RNA) where: Base-Base interactions energy: -290.462 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.489 local terms energy: -127.375288 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -410.703211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.703211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.145225 (E_RNA) where: Base-Base interactions energy: -278.085 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.580 local terms energy: -132.480684 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -36.606 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: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -397.384888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.384888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.617566 (E_RNA) where: Base-Base interactions energy: -274.879 where: short stacking energy: -107.842 Base-Backbone interact. energy: -0.531 local terms energy: -122.207558 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -403.864174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.864174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.921587 (E_RNA) where: Base-Base interactions energy: -286.396 where: short stacking energy: -128.600 Base-Backbone interact. energy: -0.039 local terms energy: -117.486403 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -36.165 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: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -314.315038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.315038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.531529 (E_RNA) where: Base-Base interactions energy: -210.445 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.195 local terms energy: -103.891703 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -338.788607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.788607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.808204 (E_RNA) where: Base-Base interactions energy: -225.218 where: short stacking energy: -104.153 Base-Backbone interact. energy: -0.727 local terms energy: -112.863640 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -36.371 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: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -460.638595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.638595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.702506 (E_RNA) where: Base-Base interactions energy: -315.643 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.150 local terms energy: -144.908720 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -447.605062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.605062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.675082 (E_RNA) where: Base-Base interactions energy: -311.558 where: short stacking energy: -131.975 Base-Backbone interact. energy: 0.319 local terms energy: -136.435824 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -35.249 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -447.417216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.417216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.583824 (E_RNA) where: Base-Base interactions energy: -313.395 where: short stacking energy: -129.530 Base-Backbone interact. energy: -0.110 local terms energy: -134.078861 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -433.624799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.624799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.849283 (E_RNA) where: Base-Base interactions energy: -290.113 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.001 local terms energy: -143.735611 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -41.836 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: 407 Temperature: 1.100000 Total energy: -433.014348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.014348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.507925 (E_RNA) where: Base-Base interactions energy: -296.698 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.932 local terms energy: -135.878154 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -37.603 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -407.266207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.266207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.872283 (E_RNA) where: Base-Base interactions energy: -275.476 where: short stacking energy: -123.750 Base-Backbone interact. energy: -0.953 local terms energy: -131.442876 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -35.848 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -404.107278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.107278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.486295 (E_RNA) where: Base-Base interactions energy: -278.478 where: short stacking energy: -114.305 Base-Backbone interact. energy: -1.309 local terms energy: -124.699003 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -404.699789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.699789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.019560 (E_RNA) where: Base-Base interactions energy: -273.962 where: short stacking energy: -129.118 Base-Backbone interact. energy: -0.486 local terms energy: -130.572018 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -36.338 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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -306.940684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.940684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.002227 (E_RNA) where: Base-Base interactions energy: -190.861 where: short stacking energy: -88.075 Base-Backbone interact. energy: -0.074 local terms energy: -116.067220 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -26.780 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: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -295.899395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.899395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.987838 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -83.499 Base-Backbone interact. energy: 1.327 local terms energy: -90.426962 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -467.924629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.924629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.120672 (E_RNA) where: Base-Base interactions energy: -327.309 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.305 local terms energy: -140.506897 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -43.251 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -442.400082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.400082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.489146 (E_RNA) where: Base-Base interactions energy: -305.890 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.042 local terms energy: -136.556584 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -443.745949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.745949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.842139 (E_RNA) where: Base-Base interactions energy: -300.194 where: short stacking energy: -125.001 Base-Backbone interact. energy: -1.159 local terms energy: -142.488794 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -434.467654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.467654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.605349 (E_RNA) where: Base-Base interactions energy: -295.006 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.115 local terms energy: -139.485144 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -410.888518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.888518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.175468 (E_RNA) where: Base-Base interactions energy: -271.817 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.198 local terms energy: -139.159920 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -399.269330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.269330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.269330 (E_RNA) where: Base-Base interactions energy: -270.944 where: short stacking energy: -125.754 Base-Backbone interact. energy: 0.387 local terms energy: -128.711419 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -411.772256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.772256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.124009 (E_RNA) where: Base-Base interactions energy: -289.717 where: short stacking energy: -123.162 Base-Backbone interact. energy: 1.402 local terms energy: -123.808436 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -390.579769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.579769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.915967 (E_RNA) where: Base-Base interactions energy: -265.431 where: short stacking energy: -125.186 Base-Backbone interact. energy: -0.002 local terms energy: -125.482839 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -335.218940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.218940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.970015 (E_RNA) where: Base-Base interactions energy: -234.404 where: short stacking energy: -95.307 Base-Backbone interact. energy: -0.257 local terms energy: -101.308614 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -16.809 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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -295.008316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.008316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.394551 (E_RNA) where: Base-Base interactions energy: -191.472 where: short stacking energy: -88.655 Base-Backbone interact. energy: -0.287 local terms energy: -103.636078 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -22.104 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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -458.126497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.126497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.630609 (E_RNA) where: Base-Base interactions energy: -311.837 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.230 local terms energy: -146.563257 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -42.219 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -457.608620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.608620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.916112 (E_RNA) where: Base-Base interactions energy: -316.040 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.020 local terms energy: -141.856824 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -442.021317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.021317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.076100 (E_RNA) where: Base-Base interactions energy: -305.206 where: short stacking energy: -130.706 Base-Backbone interact. energy: -0.783 local terms energy: -136.087709 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -39.914 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: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -447.192660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.192660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.308456 (E_RNA) where: Base-Base interactions energy: -303.169 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.852 local terms energy: -143.287502 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -403.287765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.287765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.545638 (E_RNA) where: Base-Base interactions energy: -282.418 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.346 local terms energy: -120.781043 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -418.371629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.371629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.452908 (E_RNA) where: Base-Base interactions energy: -286.893 where: short stacking energy: -123.765 Base-Backbone interact. energy: -0.200 local terms energy: -131.359866 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -410.058997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.058997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.155797 (E_RNA) where: Base-Base interactions energy: -286.898 where: short stacking energy: -130.873 Base-Backbone interact. energy: -0.017 local terms energy: -123.241496 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -393.011054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.011054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.097493 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -117.227 Base-Backbone interact. energy: -0.919 local terms energy: -129.288782 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -352.852602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.852602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.902806 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -100.430 Base-Backbone interact. energy: -1.347 local terms energy: -111.685848 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -345.492505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.492505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.761527 (E_RNA) where: Base-Base interactions energy: -233.100 where: short stacking energy: -90.882 Base-Backbone interact. energy: 0.196 local terms energy: -112.858011 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -25.513 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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -452.553578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.553578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.582647 (E_RNA) where: Base-Base interactions energy: -309.517 where: short stacking energy: -140.535 Base-Backbone interact. energy: -1.081 local terms energy: -141.984290 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -43.849 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -439.875122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.875122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.181589 (E_RNA) where: Base-Base interactions energy: -316.744 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.621 local terms energy: -122.816369 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -442.784091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.784091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.984905 (E_RNA) where: Base-Base interactions energy: -306.134 where: short stacking energy: -130.009 Base-Backbone interact. energy: -0.470 local terms energy: -136.380869 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -423.842728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.842728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.871965 (E_RNA) where: Base-Base interactions energy: -297.427 where: short stacking energy: -125.529 Base-Backbone interact. energy: 0.696 local terms energy: -127.140589 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -413.379311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.379311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.564675 (E_RNA) where: Base-Base interactions energy: -282.082 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.345 local terms energy: -131.137743 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -38.809 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -406.148427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.148427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.409525 (E_RNA) where: Base-Base interactions energy: -273.336 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.865 local terms energy: -132.208833 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -410.892380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.892380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.950623 (E_RNA) where: Base-Base interactions energy: -291.337 where: short stacking energy: -113.160 Base-Backbone interact. energy: -1.472 local terms energy: -118.141986 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -395.321239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.321239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.687328 (E_RNA) where: Base-Base interactions energy: -269.717 where: short stacking energy: -118.894 Base-Backbone interact. energy: -0.177 local terms energy: -125.792813 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -31.713 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: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -369.018779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.018779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.496669 (E_RNA) where: Base-Base interactions energy: -252.939 where: short stacking energy: -110.875 Base-Backbone interact. energy: -1.241 local terms energy: -115.316481 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -296.985883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.985883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.060942 (E_RNA) where: Base-Base interactions energy: -197.665 where: short stacking energy: -96.065 Base-Backbone interact. energy: 2.242 local terms energy: -101.638505 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -452.295191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.295191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.302163 (E_RNA) where: Base-Base interactions energy: -302.777 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.437 local terms energy: -149.087711 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -442.717709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.717709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.897809 (E_RNA) where: Base-Base interactions energy: -311.071 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.253 local terms energy: -131.574132 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -429.271633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.271633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.303297 (E_RNA) where: Base-Base interactions energy: -294.823 where: short stacking energy: -134.014 Base-Backbone interact. energy: -0.021 local terms energy: -134.459441 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -440.005797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.005797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.219872 (E_RNA) where: Base-Base interactions energy: -291.594 where: short stacking energy: -136.919 Base-Backbone interact. energy: -2.025 local terms energy: -146.600322 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -416.212830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.212830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.787170 (E_RNA) where: Base-Base interactions energy: -281.452 where: short stacking energy: -132.290 Base-Backbone interact. energy: 0.814 local terms energy: -136.149557 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -426.933275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.933275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.958559 (E_RNA) where: Base-Base interactions energy: -287.316 where: short stacking energy: -124.253 Base-Backbone interact. energy: -0.079 local terms energy: -139.563407 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -411.417064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.417064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.507229 (E_RNA) where: Base-Base interactions energy: -284.989 where: short stacking energy: -123.139 Base-Backbone interact. energy: -1.563 local terms energy: -124.955850 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -33.118 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -394.560862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.560862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.668789 (E_RNA) where: Base-Base interactions energy: -274.781 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.284 local terms energy: -119.603254 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -373.171085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.171085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.217565 (E_RNA) where: Base-Base interactions energy: -260.925 where: short stacking energy: -116.793 Base-Backbone interact. energy: 1.714 local terms energy: -114.007006 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -293.480247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.480247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.634775 (E_RNA) where: Base-Base interactions energy: -179.089 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.878 local terms energy: -113.667757 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -445.015513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.015513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.032714 (E_RNA) where: Base-Base interactions energy: -310.362 where: short stacking energy: -130.724 Base-Backbone interact. energy: 0.390 local terms energy: -135.060462 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -32.368 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: 412 Temperature: 0.950000 Total energy: -445.783917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.783917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.002079 (E_RNA) where: Base-Base interactions energy: -299.824 where: short stacking energy: -128.741 Base-Backbone interact. energy: -0.128 local terms energy: -146.049910 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -39.896 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: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -447.175490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.175490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.340251 (E_RNA) where: Base-Base interactions energy: -303.177 where: short stacking energy: -141.813 Base-Backbone interact. energy: -0.047 local terms energy: -144.117058 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -45.626 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -431.174590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.174590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.200941 (E_RNA) where: Base-Base interactions energy: -290.487 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.674 local terms energy: -140.040202 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -420.316690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.316690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.350498 (E_RNA) where: Base-Base interactions energy: -291.691 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.616 local terms energy: -128.043726 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -41.038 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: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -418.238041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.238041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.238041 (E_RNA) where: Base-Base interactions energy: -284.664 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.097 local terms energy: -133.477012 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -35.238 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -407.713682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.713682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.018780 (E_RNA) where: Base-Base interactions energy: -285.235 where: short stacking energy: -122.233 Base-Backbone interact. energy: -0.631 local terms energy: -122.152832 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -376.877443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.877443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.125673 (E_RNA) where: Base-Base interactions energy: -278.515 where: short stacking energy: -109.811 Base-Backbone interact. energy: 1.011 local terms energy: -99.622003 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -357.625358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.625358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.203471 (E_RNA) where: Base-Base interactions energy: -246.269 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.421 local terms energy: -111.513442 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -307.330178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.330178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.723817 (E_RNA) where: Base-Base interactions energy: -204.525 where: short stacking energy: -81.334 Base-Backbone interact. energy: 0.658 local terms energy: -103.856446 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -458.964731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.964731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.046037 (E_RNA) where: Base-Base interactions energy: -313.298 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.121 local terms energy: -145.626955 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -39.490 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -462.912876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.912876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.932921 (E_RNA) where: Base-Base interactions energy: -320.399 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.180 local terms energy: -142.353159 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -447.095038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.095038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.141894 (E_RNA) where: Base-Base interactions energy: -306.407 where: short stacking energy: -143.690 Base-Backbone interact. energy: -0.165 local terms energy: -140.570254 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -40.994 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: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -426.266787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.266787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.499251 (E_RNA) where: Base-Base interactions energy: -299.069 where: short stacking energy: -131.838 Base-Backbone interact. energy: 3.139 local terms energy: -130.569667 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.107 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: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -431.194949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.194949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.217970 (E_RNA) where: Base-Base interactions energy: -301.074 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.115 local terms energy: -130.028732 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -37.015 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -425.951171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.951171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.053007 (E_RNA) where: Base-Base interactions energy: -285.908 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.199 local terms energy: -139.946768 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -41.713 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: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -403.752542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.752542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.767572 (E_RNA) where: Base-Base interactions energy: -276.892 where: short stacking energy: -126.950 Base-Backbone interact. energy: -0.224 local terms energy: -126.651311 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -384.444037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.444037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.554606 (E_RNA) where: Base-Base interactions energy: -275.597 where: short stacking energy: -119.766 Base-Backbone interact. energy: -0.417 local terms energy: -108.540485 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -27.963 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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -365.266634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.266634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.272538 (E_RNA) where: Base-Base interactions energy: -252.683 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.733 local terms energy: -111.856015 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -33.281 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: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -298.276999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.276999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.498052 (E_RNA) where: Base-Base interactions energy: -195.953 where: short stacking energy: -92.239 Base-Backbone interact. energy: -0.506 local terms energy: -102.038767 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -462.332752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.332752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.518271 (E_RNA) where: Base-Base interactions energy: -316.768 where: short stacking energy: -152.066 Base-Backbone interact. energy: 0.063 local terms energy: -145.813037 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -43.363 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -455.498943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.498943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.510125 (E_RNA) where: Base-Base interactions energy: -302.020 where: short stacking energy: -139.433 Base-Backbone interact. energy: 0.144 local terms energy: -153.634259 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -43.862 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: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -419.723041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.723041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.891931 (E_RNA) where: Base-Base interactions energy: -295.964 where: short stacking energy: -114.410 Base-Backbone interact. energy: -1.037 local terms energy: -122.890567 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -32.702 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: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -439.916135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.916135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.193310 (E_RNA) where: Base-Base interactions energy: -297.946 where: short stacking energy: -131.653 Base-Backbone interact. energy: -0.208 local terms energy: -142.039590 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -437.275821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.275821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.290951 (E_RNA) where: Base-Base interactions energy: -300.705 where: short stacking energy: -134.947 Base-Backbone interact. energy: -0.608 local terms energy: -135.977490 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -426.901146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.901146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.136463 (E_RNA) where: Base-Base interactions energy: -291.498 where: short stacking energy: -137.906 Base-Backbone interact. energy: 0.993 local terms energy: -136.631833 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -394.553799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.553799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.953364 (E_RNA) where: Base-Base interactions energy: -273.345 where: short stacking energy: -119.173 Base-Backbone interact. energy: -1.406 local terms energy: -120.202432 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -32.529 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -386.390552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.390552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.505442 (E_RNA) where: Base-Base interactions energy: -268.426 where: short stacking energy: -107.717 Base-Backbone interact. energy: -0.110 local terms energy: -117.969551 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -32.559 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -326.561503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.561503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.239748 (E_RNA) where: Base-Base interactions energy: -226.635 where: short stacking energy: -91.356 Base-Backbone interact. energy: 2.251 local terms energy: -102.855132 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -22.208 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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -301.429420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.429420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.805303 (E_RNA) where: Base-Base interactions energy: -184.069 where: short stacking energy: -98.748 Base-Backbone interact. energy: 0.129 local terms energy: -117.865885 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -22.082 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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -450.169072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.169072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.301313 (E_RNA) where: Base-Base interactions energy: -311.347 where: short stacking energy: -127.740 Base-Backbone interact. energy: -0.615 local terms energy: -138.339272 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -450.632544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.632544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.957928 (E_RNA) where: Base-Base interactions energy: -305.592 where: short stacking energy: -127.129 Base-Backbone interact. energy: -0.069 local terms energy: -145.296957 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -445.268607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.268607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.270504 (E_RNA) where: Base-Base interactions energy: -304.361 where: short stacking energy: -131.763 Base-Backbone interact. energy: 0.038 local terms energy: -140.947972 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -436.916755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.916755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.975406 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -131.967 Base-Backbone interact. energy: -0.139 local terms energy: -137.429746 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -39.466 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -418.709011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.709011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.887138 (E_RNA) where: Base-Base interactions energy: -272.275 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.024 local terms energy: -146.588280 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -414.590633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.590633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.668339 (E_RNA) where: Base-Base interactions energy: -284.253 where: short stacking energy: -121.863 Base-Backbone interact. energy: -0.119 local terms energy: -130.295569 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -38.056 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: 415 Temperature: 1.200000 Total energy: -415.628444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.628444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.643429 (E_RNA) where: Base-Base interactions energy: -271.275 where: short stacking energy: -120.931 Base-Backbone interact. energy: -0.034 local terms energy: -144.334357 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -393.064106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.064106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.148687 (E_RNA) where: Base-Base interactions energy: -270.046 where: short stacking energy: -108.546 Base-Backbone interact. energy: 2.210 local terms energy: -125.312296 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -32.702 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: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -331.129502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.129502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.341179 (E_RNA) where: Base-Base interactions energy: -224.188 where: short stacking energy: -95.836 Base-Backbone interact. energy: -0.992 local terms energy: -106.160751 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -25.180 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -295.671588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.671588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.840572 (E_RNA) where: Base-Base interactions energy: -194.634 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.584 local terms energy: -100.622782 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -24.399 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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -465.248566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.248566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.256452 (E_RNA) where: Base-Base interactions energy: -323.728 where: short stacking energy: -143.609 Base-Backbone interact. energy: -0.051 local terms energy: -141.476789 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -457.507675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.507675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.609795 (E_RNA) where: Base-Base interactions energy: -312.494 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.165 local terms energy: -144.950552 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -425.558196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.558196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.959464 (E_RNA) where: Base-Base interactions energy: -291.338 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.685 local terms energy: -133.936376 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -29.978 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -421.926881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.926881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.359504 (E_RNA) where: Base-Base interactions energy: -285.728 where: short stacking energy: -118.086 Base-Backbone interact. energy: -1.271 local terms energy: -135.360395 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -35.947 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -404.906189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.906189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.032692 (E_RNA) where: Base-Base interactions energy: -275.609 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.248 local terms energy: -129.175811 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -407.945093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.945093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.077076 (E_RNA) where: Base-Base interactions energy: -290.310 where: short stacking energy: -127.981 Base-Backbone interact. energy: -0.116 local terms energy: -117.651340 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -398.920211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.920211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.049127 (E_RNA) where: Base-Base interactions energy: -271.585 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.012 local terms energy: -127.452385 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -377.464740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.464740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.818583 (E_RNA) where: Base-Base interactions energy: -254.319 where: short stacking energy: -101.720 Base-Backbone interact. energy: -1.643 local terms energy: -121.856902 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -27.624 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -308.572963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.572963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.646845 (E_RNA) where: Base-Base interactions energy: -204.323 where: short stacking energy: -101.049 Base-Backbone interact. energy: -0.104 local terms energy: -104.219626 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -24.702 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: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -312.069755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.069755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.459763 (E_RNA) where: Base-Base interactions energy: -211.780 where: short stacking energy: -89.441 Base-Backbone interact. energy: 0.048 local terms energy: -100.728230 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -457.500111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.500111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.731351 (E_RNA) where: Base-Base interactions energy: -319.993 where: short stacking energy: -136.330 Base-Backbone interact. energy: -0.076 local terms energy: -137.662832 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -38.975 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -455.523135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.523135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.537624 (E_RNA) where: Base-Base interactions energy: -308.459 where: short stacking energy: -131.991 Base-Backbone interact. energy: -0.368 local terms energy: -146.710645 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -41.803 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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -429.385155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.385155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.463615 (E_RNA) where: Base-Base interactions energy: -292.927 where: short stacking energy: -124.039 Base-Backbone interact. energy: -0.001 local terms energy: -136.535806 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -34.186 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: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -424.105054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.105054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.161255 (E_RNA) where: Base-Base interactions energy: -288.462 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.163 local terms energy: -135.536115 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -409.391102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.391102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.417465 (E_RNA) where: Base-Base interactions energy: -277.455 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.465 local terms energy: -131.497616 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -34.838 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: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -404.220450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.220450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.259704 (E_RNA) where: Base-Base interactions energy: -283.541 where: short stacking energy: -115.843 Base-Backbone interact. energy: -0.901 local terms energy: -119.817717 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -33.139 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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -407.082123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.082123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.232637 (E_RNA) where: Base-Base interactions energy: -272.743 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.873 local terms energy: -133.616516 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -397.586094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.586094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.605566 (E_RNA) where: Base-Base interactions energy: -286.301 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.153 local terms energy: -111.150953 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -357.313240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.313240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.398458 (E_RNA) where: Base-Base interactions energy: -243.750 where: short stacking energy: -103.646 Base-Backbone interact. energy: -0.702 local terms energy: -112.946463 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -309.855635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.855635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.037189 (E_RNA) where: Base-Base interactions energy: -203.583 where: short stacking energy: -98.827 Base-Backbone interact. energy: 0.979 local terms energy: -107.432667 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -450.185606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.185606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.223903 (E_RNA) where: Base-Base interactions energy: -300.264 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.011 local terms energy: -149.949423 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -43.621 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: 418 Temperature: 0.950000 Total energy: -466.481417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.481417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.541235 (E_RNA) where: Base-Base interactions energy: -314.468 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.176 local terms energy: -151.898060 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -433.256628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.256628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.393027 (E_RNA) where: Base-Base interactions energy: -297.204 where: short stacking energy: -132.911 Base-Backbone interact. energy: 1.022 local terms energy: -137.211743 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -428.299388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.299388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.439273 (E_RNA) where: Base-Base interactions energy: -287.239 where: short stacking energy: -130.614 Base-Backbone interact. energy: -0.283 local terms energy: -140.917871 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -42.860 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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -416.193248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.193248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.380797 (E_RNA) where: Base-Base interactions energy: -284.292 where: short stacking energy: -130.396 Base-Backbone interact. energy: -0.253 local terms energy: -131.835719 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -404.445308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.445308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.568075 (E_RNA) where: Base-Base interactions energy: -277.874 where: short stacking energy: -111.430 Base-Backbone interact. energy: 2.457 local terms energy: -129.151619 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -37.144 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: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -415.327430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.327430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.453901 (E_RNA) where: Base-Base interactions energy: -291.351 where: short stacking energy: -122.089 Base-Backbone interact. energy: -1.290 local terms energy: -122.813636 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -393.238903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.238903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.445175 (E_RNA) where: Base-Base interactions energy: -271.534 where: short stacking energy: -111.336 Base-Backbone interact. energy: -0.350 local terms energy: -121.561421 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -295.726216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.726216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.816088 (E_RNA) where: Base-Base interactions energy: -192.157 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.622 local terms energy: -103.036681 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -15.200 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: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -313.648449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.648449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.020252 (E_RNA) where: Base-Base interactions energy: -211.967 where: short stacking energy: -85.114 Base-Backbone interact. energy: -0.349 local terms energy: -101.704774 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -18.901 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -452.927635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.927635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.046405 (E_RNA) where: Base-Base interactions energy: -307.495 where: short stacking energy: -145.063 Base-Backbone interact. energy: -0.001 local terms energy: -145.550219 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -42.393 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -427.921651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.921651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.936441 (E_RNA) where: Base-Base interactions energy: -295.309 where: short stacking energy: -131.171 Base-Backbone interact. energy: -0.255 local terms energy: -132.372189 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -35.245 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -444.491196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.491196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.581278 (E_RNA) where: Base-Base interactions energy: -305.633 where: short stacking energy: -136.774 Base-Backbone interact. energy: -0.219 local terms energy: -138.729148 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -39.084 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: 419 Temperature: 1.050000 Total energy: -429.496206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.496206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.694094 (E_RNA) where: Base-Base interactions energy: -293.130 where: short stacking energy: -124.656 Base-Backbone interact. energy: -0.430 local terms energy: -136.133628 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -434.806860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.806860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.873720 (E_RNA) where: Base-Base interactions energy: -305.674 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.287 local terms energy: -128.912752 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -43.312 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: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -412.682412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.682412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.045804 (E_RNA) where: Base-Base interactions energy: -293.957 where: short stacking energy: -123.653 Base-Backbone interact. energy: -0.141 local terms energy: -118.948206 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -32.202 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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -416.239102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.239102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.327277 (E_RNA) where: Base-Base interactions energy: -284.859 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.231 local terms energy: -131.237292 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -362.122061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.122061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.324875 (E_RNA) where: Base-Base interactions energy: -266.153 where: short stacking energy: -102.148 Base-Backbone interact. energy: 2.705 local terms energy: -98.876372 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -294.680468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.680468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.794302 (E_RNA) where: Base-Base interactions energy: -197.831 where: short stacking energy: -95.211 Base-Backbone interact. energy: 1.531 local terms energy: -98.494256 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -299.922622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.922622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.072485 (E_RNA) where: Base-Base interactions energy: -192.526 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.145 local terms energy: -107.401586 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -457.692193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.692193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.818345 (E_RNA) where: Base-Base interactions energy: -302.386 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.603 local terms energy: -154.828825 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -433.422931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.422931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.519548 (E_RNA) where: Base-Base interactions energy: -307.949 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.633 local terms energy: -124.937192 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -33.337 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: 420 Temperature: 1.000000 Total energy: -439.484875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.484875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.816601 (E_RNA) where: Base-Base interactions energy: -301.340 where: short stacking energy: -135.959 Base-Backbone interact. energy: -0.219 local terms energy: -138.257611 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -440.228966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.228966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.399030 (E_RNA) where: Base-Base interactions energy: -296.634 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.577 local terms energy: -143.187643 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -418.771076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.771076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.809961 (E_RNA) where: Base-Base interactions energy: -295.623 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.517 local terms energy: -122.669350 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -412.157424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.157424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.181268 (E_RNA) where: Base-Base interactions energy: -270.492 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.726 local terms energy: -140.963378 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -390.190661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.190661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.206282 (E_RNA) where: Base-Base interactions energy: -272.469 where: short stacking energy: -112.477 Base-Backbone interact. energy: -0.013 local terms energy: -117.724140 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -34.293 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: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -368.386826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.386826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.977365 (E_RNA) where: Base-Base interactions energy: -250.935 where: short stacking energy: -101.543 Base-Backbone interact. energy: -0.633 local terms energy: -117.409251 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -31.155 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: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -292.602922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.602922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.717433 (E_RNA) where: Base-Base interactions energy: -195.497 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.444 local terms energy: -96.775873 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -24.124 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -315.452533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.452533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.550225 (E_RNA) where: Base-Base interactions energy: -218.351 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.627 local terms energy: -96.572737 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -20.933 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -464.534992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.534992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.224011 (E_RNA) where: Base-Base interactions energy: -317.226 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.083 local terms energy: -147.915342 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -456.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.867233 (E_RNA) where: Base-Base interactions energy: -311.833 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.007 local terms energy: -145.027425 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -446.715199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.715199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.802398 (E_RNA) where: Base-Base interactions energy: -302.666 where: short stacking energy: -134.349 Base-Backbone interact. energy: 0.055 local terms energy: -144.191904 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -40.813 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: 421 Temperature: 1.050000 Total energy: -423.424731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.424731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.468633 (E_RNA) where: Base-Base interactions energy: -284.693 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.138 local terms energy: -138.637035 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -420.031488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.031488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.505211 (E_RNA) where: Base-Base interactions energy: -296.347 where: short stacking energy: -138.310 Base-Backbone interact. energy: 0.633 local terms energy: -124.791663 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -38.714 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -410.464523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.464523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.661285 (E_RNA) where: Base-Base interactions energy: -289.737 where: short stacking energy: -123.250 Base-Backbone interact. energy: 1.563 local terms energy: -122.486809 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -390.034688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.034688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.857145 (E_RNA) where: Base-Base interactions energy: -262.159 where: short stacking energy: -120.744 Base-Backbone interact. energy: -0.382 local terms energy: -128.316585 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -32.288 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: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -383.786313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.786313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.845343 (E_RNA) where: Base-Base interactions energy: -262.478 where: short stacking energy: -105.818 Base-Backbone interact. energy: -0.428 local terms energy: -120.939405 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -311.575757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.575757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.907830 (E_RNA) where: Base-Base interactions energy: -205.559 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.158 local terms energy: -106.190554 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -21.426 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -318.055298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.055298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.682105 (E_RNA) where: Base-Base interactions energy: -213.393 where: short stacking energy: -88.061 Base-Backbone interact. energy: -0.038 local terms energy: -105.250400 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -23.567 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -454.535809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.535809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.719950 (E_RNA) where: Base-Base interactions energy: -305.998 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.316 local terms energy: -148.406029 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -44.585 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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -445.955220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.955220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.126439 (E_RNA) where: Base-Base interactions energy: -305.057 where: short stacking energy: -140.330 Base-Backbone interact. energy: -1.220 local terms energy: -139.849530 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -42.914 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -426.263205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.263205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.375003 (E_RNA) where: Base-Base interactions energy: -286.972 where: short stacking energy: -136.464 Base-Backbone interact. energy: -0.555 local terms energy: -138.848742 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -39.985 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: 422 Temperature: 1.050000 Total energy: -430.028163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.028163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.235514 (E_RNA) where: Base-Base interactions energy: -302.942 where: short stacking energy: -122.203 Base-Backbone interact. energy: 1.969 local terms energy: -129.263111 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -426.077955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.077955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.366057 (E_RNA) where: Base-Base interactions energy: -290.961 where: short stacking energy: -133.128 Base-Backbone interact. energy: 0.110 local terms energy: -135.515099 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -41.889 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -406.272765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.272765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.632953 (E_RNA) where: Base-Base interactions energy: -268.541 where: short stacking energy: -133.027 Base-Backbone interact. energy: 0.532 local terms energy: -138.623374 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -405.567316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.567316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.601278 (E_RNA) where: Base-Base interactions energy: -295.176 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.392 local terms energy: -110.033011 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -408.929552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.929552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.221338 (E_RNA) where: Base-Base interactions energy: -274.137 where: short stacking energy: -109.829 Base-Backbone interact. energy: -0.892 local terms energy: -134.191951 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -33.716 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -351.394078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.394078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.485079 (E_RNA) where: Base-Base interactions energy: -238.837 where: short stacking energy: -86.917 Base-Backbone interact. energy: 0.140 local terms energy: -112.787854 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -22.402 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -291.537837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.537837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.722069 (E_RNA) where: Base-Base interactions energy: -197.431 where: short stacking energy: -100.392 Base-Backbone interact. energy: -0.685 local terms energy: -93.606011 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -461.821512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.821512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.850887 (E_RNA) where: Base-Base interactions energy: -317.386 where: short stacking energy: -142.278 Base-Backbone interact. energy: -0.000 local terms energy: -144.464071 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -434.528442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.528442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.580981 (E_RNA) where: Base-Base interactions energy: -291.157 where: short stacking energy: -125.708 Base-Backbone interact. energy: -0.219 local terms energy: -143.205552 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -35.940 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -440.839637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.839637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.960658 (E_RNA) where: Base-Base interactions energy: -300.521 where: short stacking energy: -130.656 Base-Backbone interact. energy: -0.357 local terms energy: -140.083447 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -444.637965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.637965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.904959 (E_RNA) where: Base-Base interactions energy: -304.717 where: short stacking energy: -129.547 Base-Backbone interact. energy: -0.346 local terms energy: -139.841221 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -39.294 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: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -419.041535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.041535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.383957 (E_RNA) where: Base-Base interactions energy: -276.033 where: short stacking energy: -130.869 Base-Backbone interact. energy: -0.033 local terms energy: -143.317662 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -408.374124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.374124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.492422 (E_RNA) where: Base-Base interactions energy: -282.681 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.423 local terms energy: -125.387934 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -38.707 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -403.007287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.007287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.136569 (E_RNA) where: Base-Base interactions energy: -286.049 where: short stacking energy: -138.145 Base-Backbone interact. energy: -0.071 local terms energy: -117.016773 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -361.406841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.406841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.709806 (E_RNA) where: Base-Base interactions energy: -249.986 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.483 local terms energy: -111.240050 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -383.545996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.545996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.686241 (E_RNA) where: Base-Base interactions energy: -267.515 where: short stacking energy: -97.141 Base-Backbone interact. energy: -0.059 local terms energy: -116.112304 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -288.369264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.369264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.583296 (E_RNA) where: Base-Base interactions energy: -192.488 where: short stacking energy: -84.730 Base-Backbone interact. energy: -0.454 local terms energy: -95.640655 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -19.987 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: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -456.401545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.401545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.579429 (E_RNA) where: Base-Base interactions energy: -312.543 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.999 local terms energy: -143.036915 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -40.269 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -441.989227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.989227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.414524 (E_RNA) where: Base-Base interactions energy: -310.183 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.062 local terms energy: -132.169614 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -39.993 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: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -449.270993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.270993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.345692 (E_RNA) where: Base-Base interactions energy: -316.292 where: short stacking energy: -135.044 Base-Backbone interact. energy: -0.380 local terms energy: -132.673605 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -38.831 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -429.835525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.835525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.396064 (E_RNA) where: Base-Base interactions energy: -292.365 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.651 local terms energy: -137.380221 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -428.994252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.994252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.142522 (E_RNA) where: Base-Base interactions energy: -296.558 where: short stacking energy: -126.351 Base-Backbone interact. energy: -2.287 local terms energy: -130.297977 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -32.734 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: 424 Temperature: 1.150000 Total energy: -420.544978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.544978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.566420 (E_RNA) where: Base-Base interactions energy: -292.716 where: short stacking energy: -119.046 Base-Backbone interact. energy: -0.042 local terms energy: -127.808449 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -406.306685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.306685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.609830 (E_RNA) where: Base-Base interactions energy: -277.056 where: short stacking energy: -126.017 Base-Backbone interact. energy: -0.499 local terms energy: -129.054878 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -382.976386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.976386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.511623 (E_RNA) where: Base-Base interactions energy: -261.541 where: short stacking energy: -115.084 Base-Backbone interact. energy: -0.163 local terms energy: -121.806939 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.042 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: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -374.769856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.769856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.876100 (E_RNA) where: Base-Base interactions energy: -271.498 where: short stacking energy: -122.644 Base-Backbone interact. energy: -0.016 local terms energy: -103.361998 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -301.498203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.498203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.985391 (E_RNA) where: Base-Base interactions energy: -193.451 where: short stacking energy: -94.315 Base-Backbone interact. energy: -0.367 local terms energy: -108.167483 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -448.550841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.550841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.619289 (E_RNA) where: Base-Base interactions energy: -307.992 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.072 local terms energy: -140.555391 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -458.724698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.724698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.732659 (E_RNA) where: Base-Base interactions energy: -314.238 where: short stacking energy: -140.758 Base-Backbone interact. energy: -0.018 local terms energy: -144.476766 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -444.745381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.745381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.927310 (E_RNA) where: Base-Base interactions energy: -309.065 where: short stacking energy: -135.332 Base-Backbone interact. energy: 0.518 local terms energy: -136.380978 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -38.276 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: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -421.394717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.394717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.864553 (E_RNA) where: Base-Base interactions energy: -277.625 where: short stacking energy: -122.859 Base-Backbone interact. energy: -0.462 local terms energy: -143.778193 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -418.779472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.779472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.014630 (E_RNA) where: Base-Base interactions energy: -292.619 where: short stacking energy: -132.472 Base-Backbone interact. energy: 0.912 local terms energy: -127.308109 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -39.210 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -409.810700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.810700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.289338 (E_RNA) where: Base-Base interactions energy: -285.422 where: short stacking energy: -120.738 Base-Backbone interact. energy: -0.114 local terms energy: -124.753395 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -36.305 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -402.789584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.789584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.398745 (E_RNA) where: Base-Base interactions energy: -276.705 where: short stacking energy: -111.522 Base-Backbone interact. energy: -0.538 local terms energy: -126.156429 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -32.903 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -380.747260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.747260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.970430 (E_RNA) where: Base-Base interactions energy: -269.373 where: short stacking energy: -115.752 Base-Backbone interact. energy: -0.333 local terms energy: -111.263786 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -387.608099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.608099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.701555 (E_RNA) where: Base-Base interactions energy: -271.450 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.123 local terms energy: -116.128978 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -34.252 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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -301.311004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.311004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.692068 (E_RNA) where: Base-Base interactions energy: -200.707 where: short stacking energy: -79.964 Base-Backbone interact. energy: -0.315 local terms energy: -100.670146 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -20.185 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: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -467.246585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.246585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.621193 (E_RNA) where: Base-Base interactions energy: -321.036 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.099 local terms energy: -146.486059 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -435.595415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.595415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.627964 (E_RNA) where: Base-Base interactions energy: -296.828 where: short stacking energy: -119.624 Base-Backbone interact. energy: 0.059 local terms energy: -138.858806 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -37.111 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -439.210158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.210158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.271060 (E_RNA) where: Base-Base interactions energy: -300.697 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.625 local terms energy: -137.949168 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -39.963 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: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -434.355341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.355341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.446598 (E_RNA) where: Base-Base interactions energy: -299.606 where: short stacking energy: -140.378 Base-Backbone interact. energy: 0.875 local terms energy: -135.715389 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -434.020203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.020203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.213765 (E_RNA) where: Base-Base interactions energy: -298.408 where: short stacking energy: -141.792 Base-Backbone interact. energy: -0.084 local terms energy: -135.722195 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -430.531811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.531811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.579654 (E_RNA) where: Base-Base interactions energy: -297.119 where: short stacking energy: -120.065 Base-Backbone interact. energy: -0.084 local terms energy: -133.376781 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -402.734176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.734176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.933250 (E_RNA) where: Base-Base interactions energy: -268.599 where: short stacking energy: -116.401 Base-Backbone interact. energy: -1.537 local terms energy: -132.797623 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -379.086027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.086027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.139986 (E_RNA) where: Base-Base interactions energy: -257.705 where: short stacking energy: -122.700 Base-Backbone interact. energy: -0.051 local terms energy: -121.383747 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -378.454811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.454811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.955521 (E_RNA) where: Base-Base interactions energy: -266.780 where: short stacking energy: -111.805 Base-Backbone interact. energy: -0.629 local terms energy: -111.545947 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -32.910 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: 426 Temperature: 1.350000 Total energy: -345.808418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.808418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.005306 (E_RNA) where: Base-Base interactions energy: -224.479 where: short stacking energy: -102.280 Base-Backbone interact. energy: 0.624 local terms energy: -122.150034 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -463.237005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.237005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.332899 (E_RNA) where: Base-Base interactions energy: -315.152 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.107 local terms energy: -148.074098 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -448.257880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.257880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.366365 (E_RNA) where: Base-Base interactions energy: -309.635 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.003 local terms energy: -138.728504 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -424.750783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.750783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.958267 (E_RNA) where: Base-Base interactions energy: -286.604 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.020 local terms energy: -138.334519 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -40.614 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -432.206897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.206897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.291521 (E_RNA) where: Base-Base interactions energy: -300.157 where: short stacking energy: -140.956 Base-Backbone interact. energy: -0.004 local terms energy: -132.130577 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -424.886333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.886333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.972062 (E_RNA) where: Base-Base interactions energy: -295.521 where: short stacking energy: -124.366 Base-Backbone interact. energy: -0.087 local terms energy: -129.364347 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -35.593 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -422.481185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.481185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.803546 (E_RNA) where: Base-Base interactions energy: -291.381 where: short stacking energy: -112.735 Base-Backbone interact. energy: -0.436 local terms energy: -130.986207 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -404.960452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.960452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.169706 (E_RNA) where: Base-Base interactions energy: -273.125 where: short stacking energy: -115.521 Base-Backbone interact. energy: -1.391 local terms energy: -130.653479 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -400.291255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.291255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.550682 (E_RNA) where: Base-Base interactions energy: -278.368 where: short stacking energy: -132.177 Base-Backbone interact. energy: 0.116 local terms energy: -122.298382 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -347.056678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.056678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.399215 (E_RNA) where: Base-Base interactions energy: -252.097 where: short stacking energy: -105.182 Base-Backbone interact. energy: -0.611 local terms energy: -94.690996 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -368.646936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.790727 (E_RNA) where: Base-Base interactions energy: -248.869 where: short stacking energy: -91.749 Base-Backbone interact. energy: -0.340 local terms energy: -119.581947 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -458.119958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.119958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.266862 (E_RNA) where: Base-Base interactions energy: -310.309 where: short stacking energy: -142.744 Base-Backbone interact. energy: -0.020 local terms energy: -147.937986 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -453.602537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.602537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.681930 (E_RNA) where: Base-Base interactions energy: -310.943 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.923 local terms energy: -141.816406 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -431.709012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.709012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.035956 (E_RNA) where: Base-Base interactions energy: -297.582 where: short stacking energy: -135.398 Base-Backbone interact. energy: 0.033 local terms energy: -134.486646 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -38.739 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -436.192175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.192175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.377105 (E_RNA) where: Base-Base interactions energy: -296.383 where: short stacking energy: -131.776 Base-Backbone interact. energy: -0.293 local terms energy: -139.700746 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -39.037 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -431.953467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.953467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.056580 (E_RNA) where: Base-Base interactions energy: -288.759 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.523 local terms energy: -142.774771 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -42.781 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -397.992558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.992558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.395088 (E_RNA) where: Base-Base interactions energy: -273.638 where: short stacking energy: -114.943 Base-Backbone interact. energy: -0.983 local terms energy: -123.774145 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -413.030839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.030839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.311206 (E_RNA) where: Base-Base interactions energy: -286.506 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.359 local terms energy: -126.446482 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -384.191947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.191947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.313990 (E_RNA) where: Base-Base interactions energy: -273.084 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.299 local terms energy: -110.931099 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -30.655 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: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -383.439373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.439373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.473374 (E_RNA) where: Base-Base interactions energy: -271.894 where: short stacking energy: -112.911 Base-Backbone interact. energy: 0.835 local terms energy: -112.414849 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -31.313 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -334.039039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.039039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.405930 (E_RNA) where: Base-Base interactions energy: -229.124 where: short stacking energy: -98.124 Base-Backbone interact. energy: -0.512 local terms energy: -104.770131 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -29.300 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) out arg RESULTS//1/Researcher-1e99df5a_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -459.718380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.718380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.793936 (E_RNA) where: Base-Base interactions energy: -313.736 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.327 local terms energy: -145.730753 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -453.836475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.836475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.909866 (E_RNA) where: Base-Base interactions energy: -320.130 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.077 local terms energy: -133.702249 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -42.246 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -447.575686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.575686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.723600 (E_RNA) where: Base-Base interactions energy: -304.798 where: short stacking energy: -139.244 Base-Backbone interact. energy: -0.031 local terms energy: -142.894553 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -429.430086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.430086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.522398 (E_RNA) where: Base-Base interactions energy: -295.726 where: short stacking energy: -125.171 Base-Backbone interact. energy: -0.627 local terms energy: -133.169044 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -38.208 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -426.801742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.801742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.208542 (E_RNA) where: Base-Base interactions energy: -296.078 where: short stacking energy: -126.957 Base-Backbone interact. energy: -0.091 local terms energy: -131.039039 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -36.966 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -417.583873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.583873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.680539 (E_RNA) where: Base-Base interactions energy: -299.897 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.392 local terms energy: -117.391965 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -40.576 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: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -386.417513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.417513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.444880 (E_RNA) where: Base-Base interactions energy: -266.965 where: short stacking energy: -116.843 Base-Backbone interact. energy: -0.120 local terms energy: -119.359883 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -393.483926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.483926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.517860 (E_RNA) where: Base-Base interactions energy: -272.842 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.190 local terms energy: -120.485971 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -35.988 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -364.932554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.932554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.111228 (E_RNA) where: Base-Base interactions energy: -242.769 where: short stacking energy: -101.302 Base-Backbone interact. energy: -2.549 local terms energy: -119.793006 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -30.774 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -315.817466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.817466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.114357 (E_RNA) where: Base-Base interactions energy: -206.236 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.679 local terms energy: -109.199245 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -21.472 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)